bfee2 2.5.0__py3-none-any.whl

BFEE2/inputGenerator.py

@@ -0,0 +1,2857 @@
+# generate all the inputs and define corresponding slots
+
+import os
+import shutil
+import subprocess
+import sys
+
+import numpy as np
+
+from BFEE2.commonTools import fileParser
+from BFEE2.templates_gromacs.BFEEGromacs import BFEEGromacs
+from BFEE2.templates_namd import configTemplate, scriptTemplate
+
+try:
+    import importlib.resources as pkg_resources
+except ImportError:
+    # Try backported to PY<37 `importlib_resources`.
+    import importlib_resources as pkg_resources
+
+from BFEE2 import templates_namd, templates_readme
+
+
+# an runtime error
+# directory already exists
+class DirectoryExistError(RuntimeError):
+    def __init__(self, arg):
+        self.args = arg
+
+# an runtime error
+# file type is unknown
+class FileTypeUnknownError(RuntimeError):
+    def __init__(self, arg):
+        self.args = arg
+
+class inputGenerator():
+    """generate all the inputs and define corresponding slots
+    """
+
+    def __init__(self):
+        """simply initialize the configTemplate objects
+        """
+
+        self.cTemplate = configTemplate.configTemplate()
+
+    def generateNAMDAlchemicalFiles(
+        self,
+        path,
+        topFile,
+        coorFile,
+        forceFieldType,
+        forceFieldFiles,
+        temperature,
+        selectionPro,
+        selectionLig,
+        stratification = [1,1,1,1],
+        doubleWide = False,
+        minBeforeSample = False,
+        membraneProtein = False,
+        neutralizeLigOnly = 'NaCl',
+        pinDownPro = True,
+        useOldCv = True,
+        vmdPath = '',
+        OPLSMixingRule = False,
+        considerRMSDCV = True,
+        CUDASOAIntegrator = False,
+        timestep = 2.0,
+        reEq = False
+    ):
+        """generate all the input files for NAMD alchemical simulation
+
+        Args:
+            path (str): the directory for generation of all the files
+            topFile (str): the path of the topology (psf, parm) file
+            coorFile (str): the path of the coordinate (pdb, rst7) file
+            forceFieldType (str): 'charmm' or 'amber'
+            forceFieldFiles (list of str): list of CHARMM force field files
+            temperature (float): temperature of the simulation
+            selectionPro (str): MDAnalysis-style selection of the protein
+            selectionLig (str): MDAnalysis-style selection of the ligand
+            stratification (list of int, 8, optional): number of windows for each simulation.
+                                                       Defaults to [1,1,1,1].
+            doubleWide (bool, optional): whether double-wide simulations are carried out. 
+                                         Defaults to False.
+            minBeforeSample (bool, optional): minimization before sampling in each FEP window.
+                                              Defaults to False.
+            membraneProtein (bool, optional): whether simulating a membrane protein.
+                                              Defaults to False.
+            neutralizeLigOnly (str or None, optional): 'NaCl', 'KCl', 'CaCl2' or None.
+                                                       neutralize the lig-only system using the salt.
+                                                       Defaluts to NaCl.
+            pinDownPro (bool, optional): whether pinning down the protien. Defaults to True.
+            useOldCv (bool, optional): whether used old, custom-function-based cv. Defaults to True.
+            vmdPath (str, optional): path to vmd. Defaults to ''.
+            OPLSMixingRule (bool, optional): whether use the OPLS mixing rules. Defaults to False.
+            considerRMSDCV (bool, optional): Whether consider the RMSD CV. Default to True.
+            CUDASOAIntegrator (bool, optional): Whether CUDASOA integrator is used. Default to False.
+            timestep (float, optional): timestep of the simulation. Default to 2.0
+            reEq (bool, optional): re-equilibration after histogram. Defaule to False.
+        """
+
+        assert(len(stratification) == 4)
+        assert(forceFieldType == 'charmm' or forceFieldType == 'amber')
+
+        # determine the type of input top and coor file
+        topType, coorType = self._determineFileType(topFile, coorFile)
+
+        self._makeDirectories(path, 'alchemical', considerRMSDCV=considerRMSDCV)
+        # after copying files
+        # the coordinate file is converted to pdb
+        self._copyFiles(
+            path, topFile, topType, coorFile, coorType, forceFieldType, forceFieldFiles,
+            selectionPro, selectionLig, selectionPro, '', '',
+            'alchemical', membraneProtein, neutralizeLigOnly, vmdPath)
+
+        # get relative force field path
+        relativeFFPath = []
+        for item in forceFieldFiles:
+            _, name = os.path.split(item)
+            relativeFFPath.append(f'../{name}')
+        
+        self._generateAlchemicalNAMDConfig(
+            path, forceFieldType, relativeFFPath, temperature, stratification, doubleWide, minBeforeSample,
+            membraneProtein, OPLSMixingRule=OPLSMixingRule, considerRMSDCV=considerRMSDCV,
+            CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep, reEq=reEq
+        )
+        self._generateAlchemicalColvarsConfig(
+            path, topType, 'pdb', selectionPro, selectionLig, selectionPro, stratification, pinDownPro, useOldCv,
+            considerRMSDCV=considerRMSDCV, reEq=reEq
+        )
+
+    def generateNAMDGeometricFiles(
+        self,
+        path,
+        topFile,
+        coorFile,
+        forceFieldType,
+        forceFieldFiles,
+        temperature,
+        selectionPro,
+        selectionLig,
+        selectionRef = '',
+        userProvidedPullingTop = '',
+        userProvidedPullingCoor = '',
+        stratification = [1,1,1,1,1,1,1,1],
+        membraneProtein = False,
+        neutralizeLigOnly = 'NaCl',
+        pinDownPro = True,
+        useOldCv = True,
+        parallelRuns = 1,
+        vmdPath = '',
+        reflectionBoundary = False,
+        MDEngine = 'namd',
+        OPLSMixingRule = False,
+        considerRMSDCV = True,
+        GaWTM = False,
+        CUDASOAIntegrator = False,
+        timestep = 2.0
+    ):
+        """generate all the input files for NAMD geometric simulation
+
+        Args:
+            path (str): the directory for generation of all the files
+            topFile (str): the path of the topology (psf, parm) file
+            coorFile (str): the path of the coordinate (pdb, rst7) file
+            forceFieldType (str): 'charmm' or 'amber'
+            forceFieldFiles (list of str): list of CHARMM force field files
+            temperature (float): temperature of the simulation
+            selectionPro (str): MDAnalysis-style selection of the protein
+            selectionLig (str): MDAnalysis-style selection of the ligand
+            selectionRef (str, optional): MDAnalysis-style selection of the reference group for pulling simulation,
+                                          by default, this is the protein. 
+                                          Defaults to ''.
+            userProvidedPullingTop (str, optional): user-provided large solvation box for pulling simulation.
+                                                    Defaults to ''.
+            userProvidedPullingCoor (str, optional): user-provided large solvation box for pulling simulation. 
+                                                     Defaults to ''.
+            stratification (list, optional): number of windows for each simulation. 
+                                             Defaults to [1,1,1,1,1,1,1,1].
+            membraneProtein (bool, optional): whether simulation a membrane protein. Defaults to False.
+            neutralizeLigOnly (str or None, optional): 'NaCl', 'KCl', 'CaCl2' or None.
+                                                       neutralize the lig-only system using the salt.
+                                                       Defaluts to NaCl.
+            pinDownPro (bool, optional): whether pinning down the protien. Defaults to True.
+            useOldCv (bool, optional): whether used old, custom-function-based cv. Defaults to True.
+            parallelRuns (int, optional): generate files for duplicate runs. Defaults to 1.
+            vmdPath (str, optional): path to vmd. Defaults to ''.
+            reflectingBoundary (bool, optional): Whether use reflecting boundaries, requires setBoundary on. Default to False.
+            MDEngine (str, optional): namd or gromacs. Default to namd.
+            OPLSMixingRule (bool, optional): whether use the OPLS mixing rules. Defaults to False.
+            considerRMSDCV (bool, optional): Whether consider the RMSD CV. Default to True.
+            GaWTM (bool, optional): Whether performing GaWTM-eABF simulations. Default to False.
+            CUDASOAIntegrator (bool, optional): Whether CUDASOA integrator is used. Default to False.
+            timestep (float, optional): timestep of the simulation. Default to 2.0
+        """ 
+
+        assert(len(stratification) == 8)
+        assert(forceFieldType == 'charmm' or forceFieldType == 'amber')
+
+        if selectionRef == '':
+            selectionRef = selectionPro
+
+        # determine the type of input top and coor file
+        # However, whatever coorType is, NAMD only read pdb as coordinate
+        topType, coorType = self._determineFileType(topFile, coorFile)
+
+        self._makeDirectories(path, 'geometric', considerRMSDCV=considerRMSDCV)
+        self._copyFiles(
+            path, topFile, topType, coorFile, coorType, forceFieldType, forceFieldFiles,
+            selectionPro, selectionLig, selectionRef, userProvidedPullingTop, userProvidedPullingCoor,
+            'geometric', membraneProtein, neutralizeLigOnly, vmdPath, considerRMSDCV=considerRMSDCV)
+        
+        if MDEngine == 'gromacs':
+            self._makeGromacsTopGro(path, forceFieldType, forceFieldFiles, 'geometric', vmdPath, considerRMSDCV=considerRMSDCV)
+
+        # get relative force field path
+        relativeFFPath = []
+        for item in forceFieldFiles:
+            _, name = os.path.split(item)
+            relativeFFPath.append(f'../{name}')
+        
+        if MDEngine == 'namd':
+            self._generateGeometricNAMDConfig(
+                path, forceFieldType, relativeFFPath, temperature, stratification, membraneProtein,
+                OPLSMixingRule=OPLSMixingRule, considerRMSDCV=considerRMSDCV, GaWTM=GaWTM,
+                CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+            )
+        elif MDEngine == 'gromacs':
+            self._generateGeometricGromacsConfig(
+                path, forceFieldType, temperature, membraneProtein, considerRMSDCV=considerRMSDCV
+            )
+            
+        self._generateGeometricColvarsConfig(
+            path, topType, coorType, selectionPro, selectionLig, selectionRef, 
+            stratification, pinDownPro, useOldCv, reflectionBoundary, MDEngine,
+            considerRMSDCV=considerRMSDCV, reweightAMD=False
+        )
+        # for GaWTM-eABF simulations, two colvars config files are needed. One for pre-equilibration
+        # and the other for production
+        if GaWTM:
+            self._generateGeometricColvarsConfig(
+                path, topType, coorType, selectionPro, selectionLig, selectionRef, 
+                stratification, pinDownPro, useOldCv, reflectionBoundary, MDEngine,
+                considerRMSDCV=considerRMSDCV, reweightAMD=True
+            )
+
+        self._duplicateFileFolder(path, parallelRuns)
+
+    def generateGromacsGeometricFiles(
+        self, 
+        path, 
+        topFile, 
+        pdbFile, 
+        pdbFileFormat,
+        ligandOnlyTopFile, 
+        ligandOnlyPdbFile,
+        ligandOnlyPdbFileFormat,
+        selectionPro,
+        selectionLig,
+        selectionSol='resname TIP3* or resname SPC* or resname HOH or resname WAT or resname SOL',
+        temperature=300.0
+    ):
+        """generate all the input files for Gromacs Geometric simulation
+           This function is based on BFEEGromacs.py
+           contributed by Haochuan Chen (yjcoshc_at_mail.nankai.edu.cn)
+           
+        Args:
+            path (str): the directory for generation of all the files
+            topFile (str): the path of the topology (top) file
+            pdbFile (str): the path of the coordinate (pdb) file
+            ligandOnlyTopFile (str): the path of the ligand-only topology (top) file
+            ligandOnlyPdbFile (str): the path of the ligand-only coordinate (pdb) file
+            selectionPro (str): MDAnalysis-style selection of the protein
+            selectionLig (str): MDAnalysis-style selection of the ligand
+            selectionSol (str, optional): MDAnalysis-style selection of the solvent. 
+                                          Defaults to 'resname TIP3* or resname SPC*'.
+            temperature (float, optional): Temperature of the simulation. Defaults to 300.0.
+
+        Raises:
+            DirectoryExistError: when {path}/BFEE exists
+        """        
+        
+        # if the folder already exists, raise an error
+        if os.path.exists(f'{path}/BFEE'):
+            raise DirectoryExistError('Directory exists')
+        os.mkdir(f'{path}/BFEE')
+
+        # readme file 
+        with pkg_resources.path(templates_readme, 'Readme_Gromacs_Geometrical.txt') as p:
+            shutil.copyfile(p, f'{path}/BFEE/Readme.txt')
+
+        bfee = BFEEGromacs(
+            structureFile=pdbFile,
+            topologyFile=topFile,
+            ligandOnlyStructureFile=ligandOnlyPdbFile,
+            ligandOnlyTopologyFile=ligandOnlyTopFile,
+            baseDirectory=f'{path}/BFEE',
+            structureFormat=pdbFileFormat,
+            ligandOnlyStructureFileFormat=ligandOnlyPdbFileFormat
+        )
+        bfee.setProteinHeavyAtomsGroup(f'{selectionPro} and not (name H*)')
+        bfee.setLigandHeavyAtomsGroup(f'{selectionLig} and not (name H*)')
+        bfee.setSolventAtomsGroup(selectionSol)
+        bfee.setTemperature(temperature)
+        bfee.generate000()
+        bfee.generate001()
+        bfee.generate002()
+        bfee.generate003()
+        bfee.generate004()
+        bfee.generate005()
+        bfee.generate006()
+        bfee.generate007()
+        bfee.generate008()
+
+
+    def _determineFileType(self, topFile, coorFile):
+        """determine the file type of topology and coordinate files
+
+        Args:
+            topFile (str): the path of the topology (psf, parm) file
+            coorFile (str): the path of the coordinate (pdb, rst7) file
+
+        Raises:
+            FileTypeUnknownError: if the postfix of topFile is not 
+                                  psf, parm, prm7, parm7, prmtop
+                                  or the postfix of coorFile is not
+                                  pdb, coor, rst7, rst, inpcrd
+
+        Returns:
+            tuple of str: (topType, coorType), e.g., (psf, pdb)
+        """
+
+        topPostfix = os.path.splitext(topFile)[-1]
+        coorPostfix = os.path.splitext(coorFile)[-1]
+
+        topType = ''
+        coorType = ''
+
+        if topPostfix == '.psf':
+            topType = 'psf'
+        elif topPostfix == '.parm' or topPostfix == '.prm7' or topPostfix == '.parm7' or topPostfix == '.prmtop':
+            topType = 'parm7'
+
+        if coorPostfix == '.pdb':
+            coorType = 'pdb'
+        elif coorPostfix == '.coor':
+            coorType = 'namdbin'
+        elif coorPostfix == '.rst7' or coorPostfix == '.rst' or coorPostfix == '.inpcrd':
+            coorType = 'inpcrd'
+
+        if topType == '' or coorType == '':
+            raise FileTypeUnknownError('File type unknown')
+
+        return topType, coorType
+
+    def _makeDirectories(self, path, jobType='geometric', considerRMSDCV=True):
+        """make directories for BFEE calculation
+
+        Args:
+            path (str): the path for putting BFEE input files into
+            jobType (str, optional): geometric or alchemical. Defaults to 'geometric'.
+            considerRMSDCV (bool, optional): Whethre consider the RMSD CV. Default to True.
+
+        Raises:
+            DirectoryExistError: if {path}/BFEE exists
+        """        
+
+        # if the folder already exists, raise an error
+        if os.path.exists(f'{path}/BFEE'):
+            raise DirectoryExistError('Directory exists')
+        os.mkdir(f'{path}/BFEE')
+        os.mkdir(f'{path}/BFEE/000_eq')
+        os.mkdir(f'{path}/BFEE/000_eq/output')
+        if jobType == 'geometric':
+            if considerRMSDCV:
+                os.mkdir(f'{path}/BFEE/001_RMSDBound')
+                os.mkdir(f'{path}/BFEE/001_RMSDBound/output')
+                os.mkdir(f'{path}/BFEE/008_RMSDUnbound')
+                os.mkdir(f'{path}/BFEE/008_RMSDUnbound/output')
+            
+            os.mkdir(f'{path}/BFEE/002_EulerTheta')
+            os.mkdir(f'{path}/BFEE/003_EulerPhi')
+            os.mkdir(f'{path}/BFEE/004_EulerPsi')
+            os.mkdir(f'{path}/BFEE/005_PolarTheta')
+            os.mkdir(f'{path}/BFEE/006_PolarPhi')
+            os.mkdir(f'{path}/BFEE/007_r')
+
+            os.mkdir(f'{path}/BFEE/002_EulerTheta/output')
+            os.mkdir(f'{path}/BFEE/003_EulerPhi/output')
+            os.mkdir(f'{path}/BFEE/004_EulerPsi/output')
+            os.mkdir(f'{path}/BFEE/005_PolarTheta/output')
+            os.mkdir(f'{path}/BFEE/006_PolarPhi/output')
+            os.mkdir(f'{path}/BFEE/007_r/output')
+            
+
+        if jobType == 'alchemical':
+            if considerRMSDCV:
+                os.mkdir(f'{path}/BFEE/004_RestraintUnbound')
+                os.mkdir(f'{path}/BFEE/004_RestraintUnbound/output')
+
+            os.mkdir(f'{path}/BFEE/001_MoleculeBound')
+            os.mkdir(f'{path}/BFEE/002_RestraintBound')
+            os.mkdir(f'{path}/BFEE/003_MoleculeUnbound')
+            os.mkdir(f'{path}/BFEE/001_MoleculeBound/output')
+            os.mkdir(f'{path}/BFEE/002_RestraintBound/output')
+            os.mkdir(f'{path}/BFEE/003_MoleculeUnbound/output')
+            
+
+
+    def _copyFiles(
+        self, 
+        path, 
+        topFile, 
+        topType, 
+        coorFile, 
+        coorType, 
+        forceFieldType, 
+        forceFieldFiles,
+        selectionPro,
+        selectionLig,
+        selectionRef,
+        userProvidedPullingTop = '',
+        userProvidedPullingCoor = '',
+        jobType = 'geometric',
+        membraneProtein = False,
+        neutralizeLigOnly = 'NaCl',
+        vmdPath = '',
+        considerRMSDCV = True
+    ):
+        """copy original and generate necessary topology/structure files
+
+        Args:
+            path (str): the directory for generation of all the files
+            topFile (str): the path of the topology (psf, parm) file
+            topType (str): the type (psf, parm) of the topology file
+            coorFile (str): the path of the coordinate (pdb, rst7) file
+            coorType (str): the type (pdb, rst) of the coordinate file
+            forceFieldType (str): 'charmm' or 'amber'
+            forceFieldFiles (list of str): list of CHARMM force field files
+            selectionPro (str): MDAnalysis-style selection of the protein
+            selectionLig (str): MDAnalysis-style selection of the ligand
+            selectionRef (str): MDAnalysis-style selection of the reference group for pulling simulation
+            userProvidedPullingTop (str, optional): user-provided large solvation box for pulling simulation. 
+                                                    Defaults to ''.
+            userProvidedPullingCoor (str, optional): user-provided large solvation box for pulling simulation. 
+                                                     Defaults to ''.
+            jobType (str, optional): 'geometric' or 'alchemical'. Defaults to 'geometric'.
+            membraneProtein (bool, optional): whether simulating a membrane protein. Defaults to False.
+            neutralizeLigOnly (str or None, optional): 'NaCl', 'KCl', 'CaCl2' or None.
+                                                       neutralize the lig-only system using the salt.
+                                                       Defaluts to NaCl.
+            vmdPath (str, optional): path to vmd, space is forbidden. Defaults to ''.
+            considerRMSDCV (bool, optional): Whethre consider the RMSD CV. Default to True.
+        """
+        
+        # copy force fields
+        if forceFieldType == 'charmm':
+            for item in forceFieldFiles:
+                _, fileName = os.path.split(item)
+                shutil.copyfile(item, f'{path}/BFEE/{fileName}')
+
+        # read the original topology and coordinate file
+        fParser = fileParser.fileParser(topFile, coorFile)
+            
+        # check polar angles
+        # if theta < 30 or > 150, then rotate 90 degrees to avoid polar angle invarience
+        if (fParser.measurePolarAngles(selectionRef, selectionLig)[0] > 150 \
+            or fParser.measurePolarAngles(selectionRef, selectionLig)[0] < 30):
+            fParser.rotateSystem('x', 90)
+
+        # normalize/centerize coordinate
+        fParser.centerSystem()
+        
+        # write the new topology and structure file
+        fParser.saveFile(
+            'all', f'{path}/BFEE/complex.pdb', 'pdb', True,
+            f'{path}/BFEE/complex.{topType}'
+        )
+        # xyz file
+        fParser.saveFile(
+            'all', f'{path}/BFEE/complex.xyz', 'xyz'
+        )
+        # ndx file
+        fParser.saveNDX(
+            [selectionPro, selectionLig, selectionRef], ['protein', 'ligand', 'reference'], 
+            f'{path}/BFEE/complex.ndx', True
+        )
+        # cv definition file
+        #shutil.copyfile(f'{sys.path[0]}/scripts/CVs.tcl', f'{path}/BFEE/CVs.tcl')
+        
+        # determine cation and anion
+        if neutralizeLigOnly == 'NaCl':
+            cation = 'SOD'
+            anion = 'CLA'
+        elif neutralizeLigOnly == 'KCl':
+            cation = 'POT'
+            anion = 'CLA'
+        elif neutralizeLigOnly == 'CaCl2':
+            cation = 'CAL'
+            anion = 'CLA'
+        else:
+            neutralizeLigOnly = None
+
+        if jobType == 'geometric':
+
+            # readme file 
+            with pkg_resources.path(templates_readme, 'Readme_NAMD_Geometrical.txt') as p:
+                shutil.copyfile(p, f'{path}/BFEE/Readme.txt')
+                
+            # script to update the center after equilibration
+            with pkg_resources.path(templates_namd, 'updateCenters.py') as p:
+                shutil.copyfile(p, f'{path}/BFEE/000_eq/000.2_updateCenters.py')
+
+            # remove protein for step 8
+            # this cannot be done in pure python
+            if considerRMSDCV:
+                if not membraneProtein:
+                    fParser.saveFile(
+                        f'not {selectionPro}', f'{path}/BFEE/008_RMSDUnbound/ligandOnly.pdb', 'pdb'
+                    )
+                else:
+                    # membrane protein
+                    fParser.saveFile(
+                        f'{selectionLig}', f'{path}/BFEE/008_RMSDUnbound/ligandOnly.pdb', 'pdb'
+                    )
+                # connect to VMD
+                if forceFieldType == 'charmm':
+                    if not membraneProtein:
+                        with open( f'{path}/BFEE/008_RMSDUnbound/008.0.1_removeProtein.tcl', 'w') as rScript:
+                            rScript.write(
+                                scriptTemplate.removeProteinTemplate.substitute(
+                                    path='../complex', selectionPro=f'{selectionPro}'.replace('segid', 'segname'),
+                                    outputPath=f'./ligandOnly'
+                                )
+                            )
+                    else:
+                        # membrane protein
+                        with open( f'{path}/BFEE/008_RMSDUnbound/008.0.1_removeProtein.tcl', 'w') as rScript:
+                            rScript.write(
+                                scriptTemplate.removeMemProteinTemplate.substitute(
+                                    path='../complex', selectionLig=f'{selectionLig}'.replace('segid', 'segname'),
+                                    outputPath=f'./ligandOnly'
+                                )
+                            )
+                    
+                    # neutralization
+                    if neutralizeLigOnly is not None:
+                        with open(f'{path}/BFEE/008_RMSDUnbound/008.0.2_neutrilize.tcl', 'w') as rScript:
+                            rScript.write(
+                                scriptTemplate.neutralizeSystempTemplate.substitute(
+                                    path='./ligandOnly', cationName=cation, anionName=anion,
+                                    extraCommand=''
+                                )
+                            )
+                            
+                    # if vmd path is defined
+                    # then execute vmd automatically
+                    if vmdPath != '':
+                        subprocess.run(
+                            [vmdPath, '-dispdev', 'text', '-e', f'{path}/BFEE/008_RMSDUnbound/008.0.1_removeProtein.tcl'],
+                            cwd=f'{path}/BFEE/008_RMSDUnbound'
+                        )
+                        if neutralizeLigOnly is not None:
+                            subprocess.run(
+                                [vmdPath, '-dispdev', 'text', '-e', f'{path}/BFEE/008_RMSDUnbound/008.0.2_neutrilize.tcl'],
+                                cwd=f'{path}/BFEE/008_RMSDUnbound'
+                            )
+                        
+                elif forceFieldType == 'amber':
+                    with open( f'{path}/BFEE/008_RMSDUnbound/008.0.1_removeProtein.cpptraj', 'w') as rScript:
+                        rScript.write(
+                            scriptTemplate.removeProteinAmberTemplate.substitute(
+                                path='../complex', 
+                                residueNum=fParser.getResid(selectionPro),
+                                outputPath=f'./ligandOnly'
+                            )
+                        )
+                # xyz and ndx for step 8
+                fParserStep8 = fileParser.fileParser(f'{path}/BFEE/008_RMSDUnbound/ligandOnly.pdb')
+                if not membraneProtein:
+                    # otherwise the xyz file will be generated by vmd
+                    if (vmdPath == '') or (forceFieldType == 'amber'):
+                        fParserStep8.saveFile('all', f'{path}/BFEE/008_RMSDUnbound/ligandOnly.xyz', 'xyz')
+                fParserStep8.saveNDX(
+                    [selectionLig], ['ligand'], f'{path}/BFEE/008_RMSDUnbound/ligandOnly.ndx', True
+                )
+            
+            # add water for step 7
+            # this cannot be done in pure python
+            # connect to VMD
+            if userProvidedPullingTop == '' and userProvidedPullingCoor == '':
+                if forceFieldType == 'charmm':
+                    if not membraneProtein:
+                        with pkg_resources.path(templates_namd, 'solvate.tcl') as p:
+                            shutil.copyfile(p, f'{path}/BFEE/007_r/007.0_solvate.tcl')
+                    else:
+                        # membrane protein
+                        with pkg_resources.path(templates_namd, 'solvate_mem.tcl') as p:
+                            shutil.copyfile(p, f'{path}/BFEE/007_r/007.0_solvate.tcl')
+                    # if vmd path is defined
+                    # then execute vmd automatically
+                    if vmdPath != '':
+                        subprocess.run(
+                            [vmdPath, '-dispdev', 'text', '-e', f'{path}/BFEE/007_r/007.0_solvate.tcl'],
+                            cwd=f'{path}/BFEE/007_r'
+                        )
+            else:
+                # copy the user-provided large box
+                fParserStep7 = fileParser.fileParser(userProvidedPullingTop, userProvidedPullingCoor)
+
+                # check polar angles
+                # if theta < 30 or > 150, then rotate 90 degrees to avoid polar angle invarience
+                if (fParserStep7.measurePolarAngles(selectionRef, selectionLig)[0] > 150 \
+                    or fParserStep7.measurePolarAngles(selectionRef, selectionLig)[0] < 30):
+                    fParserStep7.rotateSystem('x', 90)
+                fParserStep7.centerSystem()
+
+                fParserStep7.saveFile(
+                    'all', f'{path}/BFEE/007_r/complex_largeBox.pdb', 'pdb',
+                    True, f'{path}/BFEE/007_r/complex_largeBox.{topType}'
+                )
+
+                fParserStep7.saveFile(
+                    'all', f'{path}/BFEE/007_r/complex_largeBox.xyz', 'xyz'
+                )
+
+        if jobType == 'alchemical':
+
+            # readme file 
+            with pkg_resources.path(templates_readme, 'Readme_NAMD_Alchemical.txt') as p:
+                shutil.copyfile(p, f'{path}/BFEE/Readme.txt')
+                
+            # script to update the center after equilibration
+            with pkg_resources.path(templates_namd, 'updateCenters.py') as p:
+                shutil.copyfile(p, f'{path}/BFEE/000_eq/000.3_updateCenters.py')
+
+            # fep file
+            fParser.setBeta('all', 0)
+            fParser.setBeta(selectionLig, 1)
+            fParser.saveFile(
+                'all', f'{path}/BFEE/fep.pdb', 'pdb'
+            )
+            with pkg_resources.path(templates_namd, 'fep.tcl') as p:
+                shutil.copyfile(p, f'{path}/BFEE/fep.tcl')
+                
+            if not membraneProtein:
+                # otherwise the these files will be generated by vmd
+                fParser.saveFile(
+                    f'not {selectionPro}', f'{path}/BFEE/ligandOnly.pdb', 'pdb'
+                )
+                fParser.saveFile(
+                    f'not {selectionPro}', f'{path}/BFEE/fep_ligandOnly.pdb', 'pdb'
+                )
+            # remove protein for the unbound state
+            if forceFieldType == 'charmm':
+                if not membraneProtein:
+                    with open(f'{path}/BFEE/002.3.1_removeProtein.tcl', 'w') as rScript:
+                        rScript.write(
+                            scriptTemplate.removeProteinTemplate.substitute(
+                                path='./complex', selectionPro=f'{selectionPro}'.replace('segid', 'segname'),
+                                outputPath=f'./ligandOnly'
+                            )
+                        )
+                else:
+                    # membrane protein
+                    # fake ligandOnly.pdb, only used to generate ndx
+                    # putting this here to guarantee ligandOnly.pdb is currected overwritten
+                    fParser.saveFile(
+                        f'{selectionLig}', f'{path}/BFEE/ligandOnly.pdb', 'pdb'
+                    )
+                    with open( f'{path}/BFEE/002.3.1_removeProtein.tcl', 'w') as rScript:
+                        rScript.write(
+                            scriptTemplate.removeMemProteinFepTemplate.substitute(
+                                path='./complex', selectionLig=f'{selectionLig}'.replace('segid', 'segname'),
+                                outputPath=f'./ligandOnly', outputFepPath=f'./fep_ligandOnly'
+                            )
+                        )
+                        
+                # neutralization
+                if neutralizeLigOnly is not None:
+                    with open(f'{path}/BFEE/002.3.2_neutrilize.tcl', 'w') as rScript:
+                        rScript.write(
+                            scriptTemplate.neutralizeSystempTemplate.substitute(
+                                path='./ligandOnly', cationName=cation, anionName=anion,
+                                extraCommand='$aa writepdb fep_ligandOnly.pdb'
+                            )
+                        )
+                
+                # if vmd path is defined
+                # then execute vmd automatically
+                if vmdPath != '':
+                    subprocess.run(
+                        [vmdPath, '-dispdev', 'text', '-e', f'{path}/BFEE/002.3.1_removeProtein.tcl'],
+                        cwd=f'{path}/BFEE'
+                    )
+                    if neutralizeLigOnly is not None:
+                        subprocess.run(
+                            [vmdPath, '-dispdev', 'text', '-e', f'{path}/BFEE/002.3.2_neutrilize.tcl'],
+                            cwd=f'{path}/BFEE'
+                        )
+            elif forceFieldType == 'amber':
+                with open( f'{path}/BFEE/002.3.1_removeProtein.cpptraj', 'w') as rScript:
+                    rScript.write(
+                        scriptTemplate.removeProteinAmberTemplate.substitute(
+                            path='./complex', 
+                            residueNum=fParser.getResid(selectionPro),
+                            outputPath=f'./ligandOnly'
+                        )
+                    )
+            
+            # xyz and ndx
+            fParserLigandOnly = fileParser.fileParser( f'{path}/BFEE/ligandOnly.pdb')
+            if not membraneProtein:
+                # otherwise the xyz file will be generated by vmd
+                if (vmdPath == '') or (forceFieldType == 'amber'):
+                    fParserLigandOnly.saveFile('all', f'{path}/BFEE/ligandOnly.xyz', 'xyz')
+            fParserLigandOnly.saveNDX(
+                [selectionLig], ['ligand'], f'{path}/BFEE/ligandOnly.ndx', True
+            )
+            
+    def _makeGromacsTopGro(
+        self,
+        path,
+        forceFieldType,
+        forceFieldFiles,
+        jobType = 'geometric',
+        vmdPath = '',
+        considerRMSDCV = True
+    ):
+        """generate topology and coordinate files from CHARMM/Amber files for gromacs simulation
+
+        Args:
+            path (str): the root directory of simulation files
+            forceFieldType (str): 'charmm' or 'amber'
+            forceFieldFiles (list of str): list of CHARMM force field files
+            jobType (str, optional): 'geometric' or 'alchemical'. Defaults to 'geometric'.
+            vmdPath (str, optional): path to vmd, space is forbidden. Defaults to ''.
+            considerRMSDCV (bool, optional): Whethre consider the RMSD CV. Default to True.
+        """
+        
+        if forceFieldType == 'charmm':
+            topType = 'psf'
+        elif forceFieldType == 'amber':
+            topType = 'parm7'
+        coorType = 'pdb'
+
+        # read the original topology and coordinate file
+        fParser = fileParser.fileParser(f'{path}/BFEE/complex.{topType}', f'{path}/BFEE/complex.{coorType}')
+        # pbc
+        pbc = fParser.measurePBC()
+        
+        # gromacs assume the center of system is at (x/2, y/2, z/2)
+        fParser.moveSystem(-pbc[1] + pbc[0] / 2)
+        fParser.saveFile('all', f'{path}/BFEE/complex.{coorType}', coorType)
+        
+        if forceFieldType == 'charmm':
+            fileParser.charmmToGromacs(
+                f'{path}/BFEE/complex.psf', 
+                f'{path}/BFEE/complex.pdb',
+                forceFieldFiles,
+                pbc[0],
+                f'{path}/BFEE/complex_gmx'
+            )
+        elif forceFieldType == 'amber':
+            fileParser.amberToGromacs(
+                f'{path}/BFEE/complex.parm7', f'{path}/BFEE/complex.pdb', pbc[0], f'{path}/BFEE/complex_gmx'
+            )
+            
+        
+        if forceFieldType == 'charmm':
+            if vmdPath != '':
+                fParser_7 = fileParser.fileParser(
+                    f'{path}/BFEE/007_r/complex_largeBox.psf', 
+                    f'{path}/BFEE/007_r/complex_largeBox.pdb'
+                )
+                pbc_7 = fParser_7.measurePBC()
+                fParser_7.moveSystem(-pbc_7[1] + pbc_7[0] / 2)
+                fParser_7.saveFile('all', f'{path}/BFEE/007_r/complex_largeBox.pdb', 'pdb')
+
+                if considerRMSDCV:
+                    fParser_8 = fileParser.fileParser(
+                        f'{path}/BFEE/008_RMSDUnbound/ligandOnly.psf', 
+                        f'{path}/BFEE/008_RMSDUnbound/ligandOnly.pdb'
+                    )
+                    pbc_8 = fParser_8.measurePBC()
+                    fParser_8.moveSystem(-pbc_8[1] + pbc_8[0] / 2)
+                    fParser_8.saveFile('all', f'{path}/BFEE/008_RMSDUnbound/ligandOnly.pdb', 'pdb')
+            
+                fileParser.charmmToGromacs(
+                    f'{path}/BFEE/007_r/complex_largeBox.psf', 
+                    f'{path}/BFEE/007_r/complex_largeBox.pdb',
+                    forceFieldFiles,
+                    pbc_7[0],
+                    f'{path}/BFEE/007_r/complex_largeBox_gmx'
+                )
+                
+                if considerRMSDCV:
+                    fileParser.charmmToGromacs(
+                        f'{path}/BFEE/008_RMSDUnbound/ligandOnly.psf', 
+                        f'{path}/BFEE/008_RMSDUnbound/ligandOnly.pdb',
+                        forceFieldFiles,
+                        pbc_8[0],
+                        f'{path}/BFEE/008_RMSDUnbound/ligandOnly_gmx'
+                    )
+            else:
+                with open( f'{path}/BFEE/007_r/007.0.2_genGromacsTop.py', 'w') as rScript:
+                    rScript.write(
+                        scriptTemplate.charmmToGromacsTemplate(
+                            inputPrefix='./complex_largeBox',
+                            forceFieldList=forceFieldFiles,
+                        )
+                    )
+                
+                if considerRMSDCV:
+                    with open( f'{path}/BFEE/008_RMSDUnbound/008.0.3_genGromacsTop.py', 'w') as rScript:
+                        rScript.write(
+                            scriptTemplate.charmmToGromacsTemplate(
+                                inputPrefix='./ligandOnly',
+                                forceFieldList=forceFieldFiles,
+                            )
+                        )
+                
+        if forceFieldType == 'amber':
+            
+            fParser_7 = fileParser.fileParser(
+                f'{path}/BFEE/007_r/complex_largeBox.parm7', 
+                f'{path}/BFEE/007_r/complex_largeBox.pdb'
+            )
+            pbc_7 = fParser_7.measurePBC()
+            fParser_7.moveSystem(-pbc_7[1] + pbc_7[0] / 2)
+            fParser_7.saveFile('all', f'{path}/BFEE/007_r/complex_largeBox.pdb', 'pdb')
+            
+            fileParser.amberToGromacs(
+                f'{path}/BFEE/007_r/complex_largeBox.parm7', 
+                f'{path}/BFEE/007_r/complex_largeBox.pdb',
+                pbc_7[0],
+                f'{path}/BFEE/007_r/complex_largeBox_gmx'
+            )
+            
+            if considerRMSDCV:
+                with open( f'{path}/BFEE/008_RMSDUnbound/008.0.2_genGromacsTop.py', 'w') as rScript:
+                    rScript.write(
+                        scriptTemplate.amberToGromacsTemplate.substitute(
+                            inputPrefix='./ligandOnly'
+                        )
+                    )   
+            
+
+    def _generateAlchemicalNAMDConfig(
+        self,
+        path,
+        forceFieldType,
+        forceFields,
+        temperature,
+        stratification = [1,1,1,1],
+        doubleWide = False,
+        minBeforeSample = False,
+        membraneProtein = False,
+        OPLSMixingRule = False,
+        considerRMSDCV = True,
+        CUDASOAIntegrator = False,
+        timestep = 2.0,
+        reEq = False
+    ):
+        """generate NAMD config fils for the alchemical route
+
+        Args:
+            path (str): the directory for generation of all the files
+            forceFieldType (str): 'charmm' or 'amber'
+            forceFields (list of str): list of CHARMM force field files
+            temperature (float): temperature of the simulation
+            stratification (list of int, 4, optional): number of windows for each simulation. 
+                                                       Defaults to [1,1,1,1].
+            doubleWide (bool, optional): whether double-wide simulations are carried out. 
+                                         Defaults to False.
+            minBeforeSample (bool, optional): minimization before sampling in each FEP window. 
+                                              Defaults to False.
+            membraneProtein (bool, optional): whether simulating a membrane protein. 
+                                              Defaults to False.
+            OPLSMixingRule (bool, optional): whether use the OPLS mixing rules. Defaults to False.
+            considerRMSDCV (bool, optional): Whethre consider the RMSD CV. Default to True.
+            CUDASOAIntegrator (bool, optional): Whether CUDASOA integrator is used. Default to False.
+            timestep (float, optional): timestep of the simulation. Default to 2.0.
+            reEq (bool, optional): re-equilibration after histogram. Defaule to False.
+        """
+
+        if forceFieldType == 'charmm':
+            topType = 'psf'
+        elif forceFieldType == 'amber':
+            topType = 'parm7'
+        coorType = 'pdb'
+
+        # read the original topology and coordinate file
+        fParser = fileParser.fileParser(f'{path}/BFEE/complex.{topType}', f'{path}/BFEE/complex.{coorType}')
+        # pbc
+        pbc = fParser.measurePBC()
+
+        # read the ligandOnly topology and coordinate file
+        if os.path.exists(f'{path}/BFEE/ligandOnly.{topType}'):
+            fParserLig = fileParser.fileParser(f'{path}/BFEE/ligandOnly.{topType}', f'{path}/BFEE/ligandOnly.{coorType}')
+            # pbc
+            pbcLig = fParserLig.measurePBC()
+        else:
+            pbcLig = pbc
+
+
+        # 000_eq
+        with open(f'{path}/BFEE/000_eq/000.1_eq.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    '', '', '', pbc,
+                    'output/eq', temperature, 5000000, 'colvars.in', '', membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+
+        if reEq:
+            with open(f'{path}/BFEE/000_eq/000.1_eq2_re-eq.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc', '',
+                        'output/eq2', temperature, 5000000, 'colvars2.in', '', membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+
+        with open(f'{path}/BFEE/000_eq/000.2_eq_ligandOnly.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../ligandOnly.{topType}', f'../ligandOnly.pdb',
+                    '', '', '', pbcLig,
+                    'output/eq_ligandOnly', temperature, 1000000, 'colvars_ligandOnly.in',
+                    '', OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+
+        # 001_MoleculeBound
+        with open(f'{path}/BFEE/001_MoleculeBound/001.2_fep_forward.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'output/fep_backward.coor', f'output/fep_backward.vel', f'output/fep_backward.xsc', '',
+                    'output/fep_forward', temperature, 0, 'colvars.in', '', '', '../fep.pdb', 
+                    stratification[0], True, False, minBeforeSample, membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/001_MoleculeBound/001.1_fep_backward.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc', '',
+                    'output/fep_backward', temperature, 0, 'colvars.in', '', '', '../fep.pdb', 
+                    stratification[0], False, False, minBeforeSample, membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+        
+        if doubleWide:
+            with open(f'{path}/BFEE/001_MoleculeBound/001_fep_doubleWide.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc', '',
+                        'output/fep_doubleWide', temperature, 0, 'colvars.in', '', '', '../fep.pdb', 
+                        stratification[0], False, True, membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+        # 002_RestraintBound
+        with open(f'{path}/BFEE/002_RestraintBound/002.2_ti_forward.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'output/ti_backward.coor', f'output/ti_backward.vel', f'output/ti_backward.xsc', '',
+                    'output/ti_forward', temperature, f'{500000*(stratification[1]+1)}', 'colvars_forward.in', 
+                    '', membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/002_RestraintBound/002.1_ti_backward.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc', '',
+                    'output/ti_backward', temperature, f'{500000*(stratification[1]+1)}', 'colvars_backward.in', 
+                    '', membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+            
+        # 003_MoleculeUnbound
+        if considerRMSDCV:
+            step3ColvarsConfig = 'colvars.in'
+        else:
+            step3ColvarsConfig = ''
+        with open(f'{path}/BFEE/003_MoleculeUnbound/003.2_fep_forward.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../ligandOnly.{topType}', f'../ligandOnly.pdb',
+                    f'output/fep_backward.coor', f'output/fep_backward.vel', 
+                    f'output/fep_backward.xsc', '',
+                    'output/fep_forward', temperature, 0, step3ColvarsConfig, '', '', '../fep_ligandOnly.pdb', 
+                    stratification[2], True, False, minBeforeSample, OPLSMixingRule=OPLSMixingRule,
+                    CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/003_MoleculeUnbound/003.1_fep_backward.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../ligandOnly.{topType}', f'../ligandOnly.pdb',
+                    f'../000_eq/output/eq_ligandOnly.coor', f'../000_eq/output/eq_ligandOnly.vel', 
+                    f'../000_eq/output/eq_ligandOnly.xsc', '',
+                    'output/fep_backward', temperature, 0, step3ColvarsConfig, '', '', '../fep_ligandOnly.pdb', 
+                    stratification[2], False, False, minBeforeSample, OPLSMixingRule=OPLSMixingRule,
+                    CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+
+        if doubleWide:
+            with open(f'{path}/BFEE/003_MoleculeUnbound/003_fep_doubleWide.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../ligandOnly.{topType}', f'../ligandOnly.pdb',
+                        f'../000_eq/output/eq_ligandOnly.coor', f'../000_eq/output/eq_ligandOnly.vel', 
+                        f'../000_eq/output/eq_ligandOnly.xsc', '',
+                        'output/fep_doubleWide', temperature, 0, step3ColvarsConfig, '', '', '../fep_ligandOnly.pdb', 
+                        stratification[2], False, True, OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+
+        if considerRMSDCV:
+            # 004_RestraintUnbound
+            with open(f'{path}/BFEE/004_RestraintUnbound/004.2_ti_forward.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../ligandOnly.{topType}', f'../ligandOnly.pdb',
+                        f'output/ti_backward.coor', f'output/ti_backward.vel', 
+                        f'output/ti_backward.xsc', '',
+                        'output/ti_forward', temperature, f'{500000*(stratification[3]+1)}', 'colvars_forward.in', 
+                        '', OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+            with open(f'{path}/BFEE/004_RestraintUnbound/004.1_ti_backward.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../ligandOnly.{topType}', f'../ligandOnly.pdb',
+                        f'../000_eq/output/eq_ligandOnly.coor', f'../000_eq/output/eq_ligandOnly.vel', 
+                        f'../000_eq/output/eq_ligandOnly.xsc', '',
+                        'output/ti_backward', temperature, f'{500000*(stratification[3]+1)}', 'colvars_backward.in', 
+                        '', OPLSMixingRule=OPLSMixingRule, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+
+    def _generateAlchemicalColvarsConfig(
+        self, path, topType, coorType, selectionPro, selectionLig, selectionRef, 
+        stratification=[1,1,1,1], pinDownPro=True, useOldCv=True, considerRMSDCV=True,
+        reEq = False
+    ):
+        """generate Colvars config fils for geometric route
+
+        Args:
+            path (str): the directory for generation of all the files
+            topType (str): the type (psf, parm) of the topology file
+            coorType (str): the type (pdb, rst) of the topology file
+            selectionPro (str): MDAnalysis-style selection of the protein
+            selectionLig (str): MDAnalysis-style selection of the ligand
+            selectionRef (str): MDAnalysis-style selection of the reference group for pulling simulation
+            stratification (list of int, 4, optional): number of windows for each simulation. 
+                                                       Defaults to [1,1,1,1].
+            pinDownPro (bool, optinal): Whether pinning down the protein. Defaults to True.
+            useOldCv (bool, optional): whether used old, custom-function-based cv. Defaults to True.
+            considerRMSDCV (bool, optional): Whethre consider the RMSD CV. Default to True.
+            reEq (bool, optional): re-equilibration after histogram. Defaule to False.
+        """
+
+        assert(len(stratification) == 4)
+
+        # read the original topology and coordinate file
+        fParser = fileParser.fileParser(f'{path}/BFEE/complex.{topType}', f'{path}/BFEE/complex.{coorType}')
+        center = fParser.measureCenter(selectionPro)
+        polarAngles = fParser.measurePolarAngles(selectionRef, selectionLig)
+        distance = fParser.measureDistance(selectionRef, selectionLig)
+
+        # 000_eq
+        with open(f'{path}/BFEE/000_eq/colvars.in', 'w') as colvarsConfig:
+            colvarsConfig.write(
+                self.cTemplate.cvHeadTemplate('../complex.ndx')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvRMSDTemplate(
+                    True, 0, 10, '../complex.xyz',
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    True, -90, 90, 'eulerTheta', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    True, -180, 180, 'eulerPhi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    True, -180, 180, 'eulerPsi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    True, 0, 180, 'polarTheta', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    True, -180, 180, 'polarPhi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvRTemplate(
+                    True, (distance - 5 if distance - 5 > 0 else 0), 
+                    distance + 22, extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHistogramTemplate('RMSD')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHistogramTemplate('eulerTheta')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHistogramTemplate('eulerPhi')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHistogramTemplate('eulerPsi')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHistogramTemplate('polarTheta')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHistogramTemplate('polarPhi')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHistogramTemplate('r')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvProteinTemplate(center, '../complex.xyz')
+            )
+
+        if reEq:
+            # 001_MoleculeBound
+            with open(f'{path}/BFEE/000_eq/colvars2.in', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx')
+                )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvRMSDTemplate(
+                            False, '', '', '../complex.xyz',
+                            extendedLagrangian = False
+                        )
+                    )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPhi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPsi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'polarTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'polarPhi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRTemplate(
+                        False, 0, 0, extendedLagrangian = False
+                    )
+                )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0)
+                    )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerTheta', 0.1, 0)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPhi', 0.1, 0)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPsi', 0.1, 0)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('polarTheta', 0.1, polarAngles[0])
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('polarPhi', 0.1, polarAngles[1])
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('r', 10, distance)
+                )
+                if pinDownPro:
+                    colvarsConfig.write(
+                        self.cTemplate.cvProteinTemplate(center, '../complex.xyz')
+                    )
+
+        with open(f'{path}/BFEE/000_eq/colvars_ligandOnly.in', 'w') as colvarsConfig:
+            colvarsConfig.write(
+                self.cTemplate.cvHeadTemplate('../ligandOnly.ndx')
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvRMSDTemplate(
+                    False, '', '', '../ligandOnly.xyz',
+                    extendedLagrangian = False
+                )
+            )
+            if considerRMSDCV:
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0)
+                )
+
+        # 001_MoleculeBound
+        with open(f'{path}/BFEE/001_MoleculeBound/colvars.in', 'w') as colvarsConfig:
+            colvarsConfig.write(
+                self.cTemplate.cvHeadTemplate('../complex.ndx')
+            )
+            if considerRMSDCV:
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../complex.xyz',
+                        extendedLagrangian = False
+                    )
+                )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerTheta', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerPhi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerPsi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'polarTheta', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'polarPhi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvRTemplate(
+                    False, 0, 0, extendedLagrangian = False
+                )
+            )
+            if considerRMSDCV:
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0)
+                )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerTheta', 0.1, 0)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerPhi', 0.1, 0)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerPsi', 0.1, 0)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('polarTheta', 0.1, polarAngles[0])
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('polarPhi', 0.1, polarAngles[1])
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('r', 10, distance)
+            )
+            if pinDownPro:
+                colvarsConfig.write(
+                    self.cTemplate.cvProteinTemplate(center, '../complex.xyz')
+                )
+
+        # 002_RestraintBound
+        with open(f'{path}/BFEE/002_RestraintBound/colvars_forward.in', 'w') as colvarsConfig:
+            colvarsConfig.write(
+                self.cTemplate.cvHeadTemplate('../complex.ndx')
+            )
+            if considerRMSDCV:
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../complex.xyz',
+                        extendedLagrangian = False
+                    )
+                )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerTheta', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerPhi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerPsi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'polarTheta', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'polarPhi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvRTemplate(
+                    False, 0, 0, extendedLagrangian = False
+                )
+            )
+            if considerRMSDCV:
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('RMSD', 0, 0, stratification[1], True, 10)
+                )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerTheta', 0, 0, stratification[1], True, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerPhi', 0, 0, stratification[1], True, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerPsi', 0, 0, stratification[1], True, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('polarTheta', 0, polarAngles[0], stratification[1], True, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('polarPhi', 0, polarAngles[1], stratification[1], True, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('r', 0, distance, stratification[1], True, 10)
+            )
+            if pinDownPro:
+                colvarsConfig.write(
+                    self.cTemplate.cvProteinTemplate(center, '../complex.xyz')
+                )
+        with open(f'{path}/BFEE/002_RestraintBound/colvars_backward.in', 'w') as colvarsConfig:
+            colvarsConfig.write(
+                self.cTemplate.cvHeadTemplate('../complex.ndx')
+            )
+            if considerRMSDCV:
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../complex.xyz', extendedLagrangian = False
+                    )
+                )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerTheta', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerPhi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'eulerPsi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'polarTheta', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvAngleTemplate(
+                    False, 0, 0, 'polarPhi', '../complex.xyz', useOldCv,
+                    extendedLagrangian = False
+                )
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvRTemplate(
+                    False, 0, 0, extendedLagrangian = False
+                )
+            )
+            if considerRMSDCV:
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('RMSD', 0, 0, stratification[1], False, 10)
+                )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerTheta', 0, 0, stratification[1], False, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerPhi', 0, 0, stratification[1], False, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('eulerPsi', 0, 0, stratification[1], False, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('polarTheta', 0, polarAngles[0], stratification[1], False, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('polarPhi', 0, polarAngles[1], stratification[1], False, 0.1)
+            )
+            colvarsConfig.write(
+                self.cTemplate.cvHarmonicTemplate('r', 0, distance, stratification[1], False, 10)
+            )
+            if pinDownPro:
+                colvarsConfig.write(
+                    self.cTemplate.cvProteinTemplate(center, '../complex.xyz')
+                )
+
+        if considerRMSDCV:
+            # 003_MoleculeUnbound
+            with open(f'{path}/BFEE/003_MoleculeUnbound/colvars.in', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../ligandOnly.ndx')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../ligandOnly.xyz',
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0)
+                )
+
+            # 004_RestraintUnbound
+            with open(f'{path}/BFEE/004_RestraintUnbound/colvars_forward.in', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../ligandOnly.ndx')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../ligandOnly.xyz',
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('RMSD', 0, 0, stratification[3], True, 10)
+                )
+            with open(f'{path}/BFEE/004_RestraintUnbound/colvars_backward.in', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../ligandOnly.ndx')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../ligandOnly.xyz',
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('RMSD', 0, 0, stratification[3], False, 10)
+                )
+
+    def _generateGeometricNAMDConfig(
+        self,
+        path,
+        forceFieldType,
+        forceFields,
+        temperature,
+        stratification = [1,1,1,1,1,1,1,1],
+        membraneProtein = False,
+        OPLSMixingRule = False,
+        considerRMSDCV = True,
+        GaWTM = False,
+        CUDASOAIntegrator = False,
+        timestep = 2.0
+    ):
+        """generate NAMD config fils for the geometric route
+
+        Args:
+            path (str): the directory for generation of all the files
+            forceFieldType (str): 'charmm' or 'amber'
+            forceFieldFiles (list of str): list of CHARMM force field files
+            temperature (float): temperature of the simulation
+            stratification (list of int, 8): number of windows for each simulation. 
+                                             Defaults to [1,1,1,1,1,1,1,1].
+            membraneProtein (bool, optional): whether simulating a membrane protein. Defaults to False.
+            OPLSMixingRule (bool, optional): whether use the OPLS mixing rules. Defaults to False.
+            considerRMSDCV (bool, optional): Whethre consider the RMSD CV. Default to True.
+            GaWTM (bool, optional): Whether this is an GaWTM-eABF simulation. Default to False
+            CUDASOAIntegrator (bool, optional): Whether CUDASOA integrator is used. Default to False.
+            timestep (float, optional): timestep of the simulation. Default to 2.0
+        """
+
+        if forceFieldType == 'charmm':
+            topType = 'psf'
+        elif forceFieldType == 'amber':
+            topType = 'parm7'
+        coorType = 'pdb'
+
+        # read the original topology and coordinate file
+        fParser = fileParser.fileParser(f'{path}/BFEE/complex.{topType}', f'{path}/BFEE/complex.{coorType}')
+
+        # pbc
+        pbc = fParser.measurePBC()
+        
+        # the extended water box
+        # read the ligandOnly topology and coordinate file
+        if os.path.exists(f'{path}/BFEE/007_r/complex_largeBox.{topType}'):
+            fParserLargeBox = fileParser.fileParser(
+                f'{path}/BFEE/007_r/complex_largeBox.{topType}', 
+                f'{path}/BFEE/007_r/complex_largeBox.{coorType}'
+            )
+            # pbc
+            pbcStep7 = fParserLargeBox.measurePBC()
+        else:
+            if not membraneProtein:
+                pbcStep7 = pbc + np.array([[24,24,24],[0,0,0]])
+            else:
+                pbcStep7 = pbc + np.array([[0,0,32],[0,0,0]])
+
+        # read the ligandOnly topology and coordinate file
+        if os.path.exists(f'{path}/BFEE/008_RMSDUnbound/ligandOnly.{topType}'):
+            fParserLig = fileParser.fileParser(
+                f'{path}/BFEE/008_RMSDUnbound/ligandOnly.{topType}', 
+                f'{path}/BFEE/008_RMSDUnbound/ligandOnly.{coorType}'
+            )
+            # pbc
+            pbcLig = fParserLig.measurePBC()
+        else:
+            pbcLig = pbc
+        
+
+        # 000_eq
+        with open(f'{path}/BFEE/000_eq/000.1_eq.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    '', '', '', pbc,
+                    'output/eq', temperature, 5000000, 'colvars.in',
+                    membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    GaWTM=False, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+
+        # RMSD bound
+        if considerRMSDCV:
+            with open(f'{path}/BFEE/001_RMSDBound/001_abf_1.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc',
+                        '', 'output/abf_1', temperature, 5000000, 'colvars_1.in',
+                        membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+            with open(f'{path}/BFEE/001_RMSDBound/001_abf_1.extend.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_1.restart.coor', f'output/abf_1.restart.vel', f'output/abf_1.restart.xsc',
+                        '', 'output/abf_1.extend', temperature, 5000000, 'colvars_1.in', 
+                        CVRestartFile='output/abf_1.restart', membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+            # stratification
+            if stratification[0] > 1:
+                for i in range(1, stratification[0]):
+                    with open(f'{path}/BFEE/001_RMSDBound/001_abf_{i+1}.conf', 'w') as namdConfig:
+                        namdConfig.write(
+                            self.cTemplate.namdConfigTemplate(
+                            forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                            f'output/abf_{i}.restart.coor', f'output/abf_{i}.restart.vel', 
+                            f'output/abf_{i}.restart.xsc',
+                            '', f'output/abf_{i+1}', temperature, 5000000, f'colvars_{i+1}.in',
+                            membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                            GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                        )
+                    )
+                    with open(f'{path}/BFEE/001_RMSDBound/001_abf_{i+1}.extend.conf', 'w') as namdConfig:
+                        namdConfig.write(
+                            self.cTemplate.namdConfigTemplate(
+                            forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                            f'output/abf_{i+1}.restart.coor', f'output/abf_{i+1}.restart.vel', 
+                            f'output/abf_{i+1}.restart.xsc',
+                            '', f'output/abf_{i+1}.extend', temperature, 5000000, f'colvars_{i+1}.in', 
+                            CVRestartFile=f'output/abf_{i+1}.restart', membraneProtein=membraneProtein, 
+                            OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                            timestep=timestep
+                        )
+                    )
+
+        # Theta
+        with open(f'{path}/BFEE/002_EulerTheta/002_abf_1.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc',
+                    '', 'output/abf_1', temperature, 5000000, 'colvars_1.in', '',
+                    membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/002_EulerTheta/002_abf_1.extend.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'output/abf_1.restart.coor', f'output/abf_1.restart.vel', f'output/abf_1.restart.xsc',
+                    '', 'output/abf_1.extend', temperature, 5000000, 'colvars_1.in', '',
+                    CVRestartFile='output/abf_1.restart', membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+
+        # stratification
+        if stratification[1] > 1:
+            for i in range(1, stratification[1]):
+                with open(f'{path}/BFEE/002_EulerTheta/002_abf_{i+1}.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i}.restart.coor', f'output/abf_{i}.restart.vel', 
+                        f'output/abf_{i}.restart.xsc',
+                        '', f'output/abf_{i+1}', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+                with open(f'{path}/BFEE/002_EulerTheta/002_abf_{i+1}.extend.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i+1}.restart.coor', f'output/abf_{i+1}.restart.vel', 
+                        f'output/abf_{i+1}.restart.xsc',
+                        '', f'output/abf_{i+1}.extend', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        CVRestartFile=f'output/abf_{i+1}.restart', membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+        # Phi
+        with open(f'{path}/BFEE/003_EulerPhi/003_abf_1.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc',
+                    '', 'output/abf_1', temperature, 5000000, 'colvars_1.in', '',
+                    membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/003_EulerPhi/003_abf_1.extend.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'output/abf_1.restart.coor', f'output/abf_1.restart.vel', f'output/abf_1.restart.xsc',
+                    '', 'output/abf_1.extend', temperature, 5000000, 'colvars_1.in', '',
+                    CVRestartFile='output/abf_1.restart', membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+
+        # stratification
+        if stratification[2] > 1:
+            for i in range(1, stratification[2]):
+                with open(f'{path}/BFEE/003_EulerPhi/003_abf_{i+1}.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i}.restart.coor', f'output/abf_{i}.restart.vel', 
+                        f'output/abf_{i}.restart.xsc',
+                        '', f'output/abf_{i+1}', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+                with open(f'{path}/BFEE/003_EulerPhi/003_abf_{i+1}.extend.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i+1}.restart.coor', f'output/abf_{i+1}.restart.vel', 
+                        f'output/abf_{i+1}.restart.xsc',
+                        '', f'output/abf_{i+1}.extend', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        CVRestartFile=f'output/abf_{i+1}.restart', membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+        # Psi
+        with open(f'{path}/BFEE/004_EulerPsi/004_abf_1.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc',
+                    '', 'output/abf_1', temperature, 5000000, 'colvars_1.in', '', 
+                    membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/004_EulerPsi/004_abf_1.extend.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'output/abf_1.restart.coor', f'output/abf_1.restart.vel', f'output/abf_1.restart.xsc',
+                    '', 'output/abf_1.extend', temperature, 5000000, 'colvars_1.in', '',
+                    CVRestartFile='output/abf_1.restart', membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+
+        # stratification
+        if stratification[3] > 1:
+            for i in range(1, stratification[3]):
+                with open(f'{path}/BFEE/004_EulerPsi/004_abf_{i+1}.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i}.restart.coor', f'output/abf_{i}.restart.vel', 
+                        f'output/abf_{i}.restart.xsc',
+                        '', f'output/abf_{i+1}', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+                with open(f'{path}/BFEE/004_EulerPsi/004_abf_{i+1}.extend.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i+1}.restart.coor', f'output/abf_{i+1}.restart.vel', 
+                        f'output/abf_{i+1}.restart.xsc',
+                        '', f'output/abf_{i+1}.extend', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        CVRestartFile=f'output/abf_{i+1}.restart', membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+        # theta
+        with open(f'{path}/BFEE/005_PolarTheta/005_abf_1.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc',
+                    '', 'output/abf_1', temperature, 5000000, 'colvars_1.in', '',
+                    membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/005_PolarTheta/005_abf_1.extend.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'output/abf_1.restart.coor', f'output/abf_1.restart.vel', f'output/abf_1.restart.xsc',
+                    '', 'output/abf_1.extend', temperature, 5000000, 'colvars_1.in', '',
+                    CVRestartFile='output/abf_1.restart', membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+
+
+        # stratification
+        if stratification[4] > 1:
+            for i in range(1, stratification[4]):
+                with open(f'{path}/BFEE/005_PolarTheta/005_abf_{i+1}.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i}.restart.coor', f'output/abf_{i}.restart.vel', 
+                        f'output/abf_{i}.restart.xsc',
+                        '', f'output/abf_{i+1}', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+                with open(f'{path}/BFEE/005_PolarTheta/005_abf_{i+1}.extend.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i+1}.restart.coor', f'output/abf_{i+1}.restart.vel', 
+                        f'output/abf_{i+1}.restart.xsc',
+                        '', f'output/abf_{i+1}.extend', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        CVRestartFile=f'output/abf_{i+1}.restart', membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+        # phi
+        with open(f'{path}/BFEE/006_PolarPhi/006_abf_1.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'../000_eq/output/eq.coor', f'../000_eq/output/eq.vel', f'../000_eq/output/eq.xsc',
+                    '', 'output/abf_1', temperature, 5000000, 'colvars_1.in', '',
+                    membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/006_PolarPhi/006_abf_1.extend.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                    f'output/abf_1.restart.coor', f'output/abf_1.restart.vel', f'output/abf_1.restart.xsc',
+                    '', 'output/abf_1.extend', temperature, 5000000, 'colvars_1.in', '',
+                    CVRestartFile='output/abf_1.restart', membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+
+        # stratification
+        if stratification[5] > 1:
+            for i in range(1, stratification[5]):
+                with open(f'{path}/BFEE/006_PolarPhi/006_abf_{i+1}.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i}.restart.coor', f'output/abf_{i}.restart.vel', 
+                        f'output/abf_{i}.restart.xsc',
+                        '', f'output/abf_{i+1}', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+                with open(f'{path}/BFEE/006_PolarPhi/006_abf_{i+1}.extend.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'../complex.{topType}', f'../complex.pdb',
+                        f'output/abf_{i+1}.restart.coor', f'output/abf_{i+1}.restart.vel', 
+                        f'output/abf_{i+1}.restart.xsc',
+                        '', f'output/abf_{i+1}.extend', temperature, 5000000, f'colvars_{i+1}.in', '',
+                        CVRestartFile=f'output/abf_{i+1}.restart', membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+        # r
+        # eq
+        with open(f'{path}/BFEE/007_r/007.1_eq.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'./complex_largeBox.{topType}', f'./complex_largeBox.pdb',
+                    '', '', '', 
+                    pbcStep7,
+                    'output/eq', temperature, 5000000, 'colvars_eq.in', '',
+                    membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    GaWTM=False, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        # abf
+        with open(f'{path}/BFEE/007_r/007.2_abf_1.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'./complex_largeBox.{topType}', f'./complex_largeBox.pdb',
+                    'output/eq.coor', 'output/eq.vel', 'output/eq.xsc', '',
+                    'output/abf_1', temperature, 20000000, 'colvars_1.in', '',
+                    membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                    GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                )
+            )
+        with open(f'{path}/BFEE/007_r/007.2_abf_1.extend.conf', 'w') as namdConfig:
+            namdConfig.write(
+                self.cTemplate.namdConfigTemplate(
+                    forceFieldType, forceFields, f'./complex_largeBox.{topType}', f'./complex_largeBox.pdb',
+                    'output/abf_1.restart.coor', 'output/abf_1.restart.vel', 'output/abf_1.restart.xsc', '',
+                    'output/abf_1.extend', temperature, 20000000, 'colvars_1.in', '',
+                    CVRestartFile=f'output/abf_1.restart', membraneProtein=membraneProtein,
+                    OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                    timestep=timestep
+                )
+            )
+
+        # stratification
+        if stratification[6] > 1:
+            for i in range(1, stratification[6]):
+                with open(f'{path}/BFEE/007_r/007.2_abf_{i+1}.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'./complex_largeBox.{topType}', f'./complex_largeBox.pdb',
+                        f'output/abf_{i}.restart.coor', f'output/abf_{i}.restart.vel', 
+                        f'output/abf_{i}.restart.xsc',
+                        '', f'output/abf_{i+1}', temperature, 20000000, f'colvars_{i+1}.in', '',
+                        membraneProtein=membraneProtein, OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+                with open(f'{path}/BFEE/007_r/007.2_abf_{i+1}.extend.conf', 'w') as namdConfig:
+                    namdConfig.write(
+                        self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'./complex_largeBox.{topType}', f'./complex_largeBox.pdb',
+                        f'output/abf_{i+1}.restart.coor', f'output/abf_{i+1}.restart.vel', 
+                        f'output/abf_{i+1}.restart.xsc',
+                        '', f'output/abf_{i+1}.extend', temperature, 20000000, f'colvars_{i+1}.in', '',
+                        CVRestartFile=f'output/abf_{i+1}.restart', membraneProtein=membraneProtein,
+                        OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+
+        # RMSD unbound
+        if considerRMSDCV:
+            # eq
+            with open(f'{path}/BFEE/008_RMSDUnbound/008.1_eq.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'./ligandOnly.{topType}', f'./ligandOnly.pdb',
+                        '', '', '', 
+                        pbcLig,
+                        'output/eq', temperature, 1000000, OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=False, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+            # abf
+            with open(f'{path}/BFEE/008_RMSDUnbound/008.2_abf_1.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'./ligandOnly.{topType}', f'./ligandOnly.pdb',
+                        'output/eq.coor', 'output/eq.vel', 'output/eq.xsc', '',
+                        'output/abf_1', temperature, 5000000, 'colvars_1.in',
+                        OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                        timestep=timestep
+                    )
+                )
+            with open(f'{path}/BFEE/008_RMSDUnbound/008.2_abf_1.extend.conf', 'w') as namdConfig:
+                namdConfig.write(
+                    self.cTemplate.namdConfigTemplate(
+                        forceFieldType, forceFields, f'./ligandOnly.{topType}', f'./ligandOnly.pdb',
+                        'output/abf_1.restart.coor', 'output/abf_1.restart.vel', 'output/abf_1.restart.xsc', '',
+                        'output/abf_1.extend', temperature, 5000000, 'colvars_1.in',
+                        CVRestartFile=f'output/abf_1.restart', OPLSMixingRule=OPLSMixingRule,
+                        GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                    )
+                )
+
+            # stratification
+            if stratification[7] > 1:
+                for i in range(1, stratification[7]):
+                    with open(f'{path}/BFEE/008_RMSDUnbound/008.2_abf_{i+1}.conf', 'w') as namdConfig:
+                        namdConfig.write(
+                            self.cTemplate.namdConfigTemplate(
+                            forceFieldType, forceFields, f'./ligandOnly.{topType}', f'./ligandOnly.pdb',
+                            f'output/abf_{i}.restart.coor', f'output/abf_{i}.restart.vel', 
+                            f'output/abf_{i}.restart.xsc',
+                            '', f'output/abf_{i+1}', temperature, 5000000, f'colvars_{i+1}.in',
+                            OPLSMixingRule=OPLSMixingRule, GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator,
+                            timestep=timestep
+                        )
+                    )
+                    with open(f'{path}/BFEE/008_RMSDUnbound/008.2_abf_{i+1}.extend.conf', 'w') as namdConfig:
+                        namdConfig.write(
+                            self.cTemplate.namdConfigTemplate(
+                            forceFieldType, forceFields, f'./ligandOnly.{topType}', f'./ligandOnly.pdb',
+                            f'output/abf_{i+1}.restart.coor', f'output/abf_{i+1}.restart.vel', 
+                            f'output/abf_{i+1}.restart.xsc',
+                            '', f'output/abf_{i+1}.extend', temperature, 5000000, f'colvars_{i+1}.in',
+                            CVRestartFile=f'output/abf_{i+1}.restart', OPLSMixingRule=OPLSMixingRule,
+                            GaWTM=GaWTM, CUDASOAIntegrator=CUDASOAIntegrator, timestep=timestep
+                        )
+                    )
+                    
+    def _generateGeometricGromacsConfig(
+        self,
+        path,
+        forceFieldType,
+        temperature,
+        membraneProtein = False,
+        considerRMSDCV = True
+    ):
+        """generate NAMD config fils for the geometric route
+
+        Args:
+            path (str): the directory for generation of all the files
+            forceFieldType (str): 'charmm' or 'amber'
+            temperature (float): temperature of the simulation
+            membraneProtein (bool, optional): whether simulating a membrane protein. Defaults to False.
+            considerRMSDCV (bool, optional): Whethre consider the RMSD CV. Default to True.
+        """
+        
+        # 000_eq
+        with open(f'{path}/BFEE/000_eq/000.1_min.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsMinimizeConfigTemplate()
+            )
+        with open(f'{path}/BFEE/000_eq/000.2_eq.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsConfigTemplate(
+                    forceFieldType, temperature, 5000000,
+                    membraneProtein=membraneProtein,
+                    generateVelocities=True
+                )
+            )
+
+        # RMSD bound
+        if considerRMSDCV:
+            with open(f'{path}/BFEE/001_RMSDBound/001_abf.mdp', 'w') as gromacsConfig:
+                gromacsConfig.write(
+                    self.cTemplate.gromacsConfigTemplate(
+                        forceFieldType, temperature, 5000000,
+                        membraneProtein=membraneProtein,
+                        generateVelocities=False
+                    )
+                )
+
+        # Theta
+        with open(f'{path}/BFEE/002_EulerTheta/002_abf.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsConfigTemplate(
+                    forceFieldType, temperature, 5000000,
+                    membraneProtein=membraneProtein,
+                    generateVelocities=False
+                )
+            )
+
+        # Phi
+        with open(f'{path}/BFEE/003_EulerPhi/003_abf.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsConfigTemplate(
+                    forceFieldType, temperature, 5000000,
+                    membraneProtein=membraneProtein,
+                    generateVelocities=False
+                )
+            )
+
+        # Psi
+        with open(f'{path}/BFEE/004_EulerPsi/004_abf.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsConfigTemplate(
+                    forceFieldType, temperature, 5000000,
+                    membraneProtein=membraneProtein,
+                    generateVelocities=False
+                )
+            )
+
+        # theta
+        with open(f'{path}/BFEE/005_PolarTheta/005_abf.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsConfigTemplate(
+                    forceFieldType, temperature, 5000000,
+                    membraneProtein=membraneProtein,
+                    generateVelocities=False
+                )
+            )
+
+        # phi
+        with open(f'{path}/BFEE/006_PolarPhi/006_abf.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsConfigTemplate(
+                    forceFieldType, temperature, 5000000,
+                    membraneProtein=membraneProtein,
+                    generateVelocities=False
+                )
+            )
+
+        # r
+        # eq
+        with open(f'{path}/BFEE/007_r/007.1_min.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsMinimizeConfigTemplate()
+            )
+        with open(f'{path}/BFEE/007_r/007.2_eq.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsConfigTemplate(
+                    forceFieldType, temperature, 5000000,
+                    membraneProtein=membraneProtein,
+                    generateVelocities=True
+                )
+            )
+        # abf
+        with open(f'{path}/BFEE/007_r/007.3_abf.mdp', 'w') as gromacsConfig:
+            gromacsConfig.write(
+                self.cTemplate.gromacsConfigTemplate(
+                    forceFieldType, temperature, 20000000,
+                    membraneProtein=membraneProtein,
+                    generateVelocities=False
+                )
+            )
+
+        # RMSD unbound
+        if considerRMSDCV:
+            # eq
+            with open(f'{path}/BFEE/008_RMSDUnbound/008.1_min.mdp', 'w') as gromacsConfig:
+                gromacsConfig.write(
+                    self.cTemplate.gromacsMinimizeConfigTemplate()
+                )
+            with open(f'{path}/BFEE/008_RMSDUnbound/008.2_eq.mdp', 'w') as gromacsConfig:
+                gromacsConfig.write(
+                    self.cTemplate.gromacsConfigTemplate(
+                        forceFieldType, temperature, 1000000,
+                        membraneProtein=membraneProtein,
+                        generateVelocities=True
+                    )
+                )
+            # abf
+            with open(f'{path}/BFEE/008_RMSDUnbound/008.3_abf.mdp', 'w') as gromacsConfig:
+                gromacsConfig.write(
+                    self.cTemplate.gromacsConfigTemplate(
+                        forceFieldType, temperature, 5000000,
+                        membraneProtein=membraneProtein,
+                        generateVelocities=False
+                    )
+                )
+
+    def _generateGeometricColvarsConfig(
+        self, 
+        path, 
+        topType, 
+        coorType, 
+        selectionPro, 
+        selectionLig, 
+        selectionRef, 
+        stratification=[1,1,1,1,1,1,1,1], 
+        pinDownPro=True,
+        useOldCv=True,
+        reflectingBoundary=False,
+        unit='namd',
+        considerRMSDCV=True,
+        reweightAMD=False
+    ):
+        """generate Colvars config fils for geometric route
+
+        Args:
+            path (str): the directory for generation of all the files
+            topType (str): the type (psf, parm) of the topology file
+            coorType (str): the type (pdb, rst) of the topology file
+            selectionPro (str): MDAnalysis-style selection of the protein
+            selectionLig (str): MDAnalysis-style selection of the ligand
+            selectionRef (str): MDAnalysis-style selection of the reference group for pulling simulation
+            stratification (list of int, 8, optional): number of windows for each simulation. 
+                                                       Defaults to [1,1,1,1,1,1,1,1].
+            pinDownPro (bool, optional): Whether pinning down the protein. Defaults to True.
+            useOldCv (bool, optional): whether used old, custom-function-based cv. Defaults to True.
+            reflectingBoundary (bool, optional): Whether use reflecting boundaries, requires setBoundary on. Default to False
+            unit (str, optional): unit, 'namd' or 'gromacs'. Default to namd.
+            considerRMSDCV (bool, optional): Whether consider the RMSD CV. Default to True.
+            reweightAMD (bool, optional): Whether add reweightAMD action. If this option is on, colvars config files for
+                                          equilibration will not be generated. Default to False
+        """    
+
+        assert(len(stratification) == 8)
+        
+        if unit == 'namd':
+            if not reweightAMD:
+                colvarPostfix = 'in'
+            else:
+                colvarPostfix = 'in.amd'
+        elif unit == 'gromacs':
+            colvarPostfix = 'dat'
+            assert(not reweightAMD)
+
+        # read the original topology and coordinate file
+        fParser = fileParser.fileParser(f'{path}/BFEE/complex.{topType}', f'{path}/BFEE/complex.pdb')
+        center = fParser.measureCenter(selectionPro)
+        polarAngles = fParser.measurePolarAngles(selectionRef, selectionLig)
+        distance = fParser.measureDistance(selectionRef, selectionLig)
+        
+        if os.path.exists(f'{path}/BFEE/007_r/complex_largeBox.{topType}'):
+            fParserLargeBox = fileParser.fileParser(f'{path}/BFEE/007_r/complex_largeBox.pdb')
+            centerLargeBox = fParserLargeBox.measureCenter(selectionPro)
+        else:
+            centerLargeBox = center
+
+        # 000_eq
+        if not reweightAMD:
+            with open(f'{path}/BFEE/000_eq/colvars.{colvarPostfix}', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx')
+                )
+                # monitor CVs during equilibration
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        True, 0, 10, '../complex.xyz',
+                        extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, -90, 90, 'eulerTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, -180, 180, 'eulerPhi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, -180, 180, 'eulerPsi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, 0, 180, 'polarTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, -180, 180, 'polarPhi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRTemplate(
+                        True, (distance - 5 if distance - 5 > 0 else 0), 
+                        distance + 22, extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHistogramTemplate('RMSD')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHistogramTemplate('eulerTheta')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHistogramTemplate('eulerPhi')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHistogramTemplate('eulerPsi')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHistogramTemplate('polarTheta')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHistogramTemplate('polarPhi')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHistogramTemplate('r')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvProteinTemplate(
+                        center, '../complex.xyz', unit = unit
+                    )
+                )
+
+        # 001_RMSDBound
+        if considerRMSDCV:
+            for i in range(stratification[0]):
+                with open(f'{path}/BFEE/001_RMSDBound/colvars_{i+1}.{colvarPostfix}', 'w') as colvarsConfig:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHeadTemplate('../complex.ndx', reweightAMD=reweightAMD)
+                    )
+                    colvarsConfig.write(
+                        self.cTemplate.cvRMSDTemplate(
+                            True, float(i)/stratification[0] * 3.0, float(i+1)/stratification[0] * 3.0, '../complex.xyz',
+                            extendedLagrangian = True, reflectingBoundary = reflectingBoundary,
+                            unit = unit
+                        )
+                    )
+                    colvarsConfig.write(
+                        self.cTemplate.cvABFTemplate('RMSD', unit = unit)
+                    )
+                    if reweightAMD:
+                        colvarsConfig.write(
+                            self.cTemplate.cvReweightAMDTemplate('RMSD')
+                        )
+                    if not reflectingBoundary:
+                        colvarsConfig.write(
+                            self.cTemplate.cvHarmonicWallsTemplate(
+                                'RMSD', float(i)/stratification[0] * 3.0, float(i+1)/stratification[0] * 3.0,
+                                unit = unit
+                            )
+                        )
+                    if pinDownPro:
+                        colvarsConfig.write(
+                            self.cTemplate.cvProteinTemplate(center, '../complex.xyz', unit = unit)
+                        )
+
+        # 002_Theta
+        for i in range(stratification[1]):
+            with open(f'{path}/BFEE/002_EulerTheta/colvars_{i+1}.{colvarPostfix}', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx', reweightAMD=reweightAMD)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../complex.xyz',
+                        extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, float(i)/stratification[1] * 20 - 10, float(i+1)/stratification[1] * 20 - 10, 
+                        'eulerTheta', '../complex.xyz', useOldCv, extendedLagrangian = True,
+                        reflectingBoundary = reflectingBoundary
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvABFTemplate('eulerTheta', unit = unit)
+                )
+                if reweightAMD:
+                    colvarsConfig.write(
+                        self.cTemplate.cvReweightAMDTemplate('eulerTheta')
+                    )
+                if not reflectingBoundary:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicWallsTemplate(
+                            'eulerTheta', 
+                            float(i)/stratification[1] * 20 - 10, 
+                            float(i+1)/stratification[1] * 20 - 10,
+                            unit = unit,
+                        )
+                    )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0, unit = unit)
+                    )
+                if pinDownPro:
+                    colvarsConfig.write(
+                        self.cTemplate.cvProteinTemplate(center, '../complex.xyz', unit = unit)
+                    )
+
+        # 003_Phi
+        for i in range(stratification[2]):
+            with open(f'{path}/BFEE/003_EulerPhi/colvars_{i+1}.{colvarPostfix}', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx', reweightAMD=reweightAMD)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../complex.xyz',
+                        extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, float(i)/stratification[2] * 20 - 10, float(i+1)/stratification[2] * 20 - 10, 
+                        'eulerPhi', '../complex.xyz', useOldCv, extendedLagrangian = True,
+                         reflectingBoundary = reflectingBoundary
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvABFTemplate('eulerPhi', unit = unit)
+                )
+                if reweightAMD:
+                    colvarsConfig.write(
+                        self.cTemplate.cvReweightAMDTemplate('eulerPhi')
+                    )
+                if not reflectingBoundary:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicWallsTemplate(
+                            'eulerPhi', 
+                            float(i)/stratification[2] * 20 - 10, 
+                            float(i+1)/stratification[2] * 20 - 10,
+                            unit = unit,
+                        )
+                    )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0, unit = unit)
+                    )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerTheta', 0.1, 0, unit = unit)
+                )
+                if pinDownPro:
+                    colvarsConfig.write(
+                        self.cTemplate.cvProteinTemplate(center, '../complex.xyz', unit = unit)
+                    )
+
+        # 004_Psi
+        for i in range(stratification[3]):
+            with open(f'{path}/BFEE/004_EulerPsi/colvars_{i+1}.{colvarPostfix}', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx', reweightAMD=reweightAMD)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../complex.xyz',
+                        extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPhi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, float(i)/stratification[3] * 20 - 10, float(i+1)/stratification[3] * 20 - 10, 
+                        'eulerPsi', '../complex.xyz', useOldCv, extendedLagrangian = True,
+                        reflectingBoundary = reflectingBoundary
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvABFTemplate('eulerPsi', unit = unit)
+                )
+                if reweightAMD:
+                    colvarsConfig.write(
+                        self.cTemplate.cvReweightAMDTemplate('eulerPsi')
+                    )
+                if not reflectingBoundary:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicWallsTemplate(
+                            'eulerPsi', 
+                            float(i)/stratification[3] * 20 - 10, 
+                            float(i+1)/stratification[3] * 20 - 10,
+                            unit = unit
+                        )
+                    )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0, unit = unit)
+                    )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerTheta', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPhi', 0.1, 0, unit = unit)
+                )
+                if pinDownPro:
+                    colvarsConfig.write(
+                        self.cTemplate.cvProteinTemplate(center, '../complex.xyz', unit = unit)
+                    )
+
+        # 005_polarTheta
+        for i in range(stratification[4]):
+            with open(f'{path}/BFEE/005_PolarTheta/colvars_{i+1}.{colvarPostfix}', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx', reweightAMD=reweightAMD)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../complex.xyz',
+                        extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPhi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPsi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, float(i)/stratification[4] * 20 - 10 + polarAngles[0], 
+                        float(i+1)/stratification[4] * 20 - 10 + polarAngles[0], 'polarTheta', 
+                        '../complex.xyz', useOldCv, extendedLagrangian = True,
+                        reflectingBoundary = reflectingBoundary
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvABFTemplate('polarTheta', unit = unit)
+                )
+                if reweightAMD:
+                    colvarsConfig.write(
+                        self.cTemplate.cvReweightAMDTemplate('polarTheta')
+                    )
+                if not reflectingBoundary:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicWallsTemplate(
+                            'polarTheta', float(i)/stratification[4] * 20 - 10 + polarAngles[0],
+                            float(i+1)/stratification[4] * 20 - 10 + polarAngles[0],
+                            unit = unit
+                        )
+                    )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0, unit = unit)
+                    )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerTheta', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPhi', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPsi', 0.1, 0, unit = unit)
+                )
+                if pinDownPro:
+                    colvarsConfig.write(
+                        self.cTemplate.cvProteinTemplate(center, '../complex.xyz', unit = unit)
+                    )
+
+        # 006_polarPhi
+        for i in range(stratification[5]):
+            with open(f'{path}/BFEE/006_PolarPhi/colvars_{i+1}.{colvarPostfix}', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx', reweightAMD=reweightAMD)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', '../complex.xyz',
+                        extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPhi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPsi', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'polarTheta', '../complex.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        True, float(i)/stratification[5] * 20 - 10 + polarAngles[1], 
+                        float(i+1)/stratification[5] * 20 - 10 + polarAngles[1], 'polarPhi', 
+                        '../complex.xyz', useOldCv, extendedLagrangian = True,
+                        reflectingBoundary = reflectingBoundary
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvABFTemplate('polarPhi', unit = unit)
+                )
+                if reweightAMD:
+                    colvarsConfig.write(
+                        self.cTemplate.cvReweightAMDTemplate('polarPhi')
+                    )
+                if not reflectingBoundary:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicWallsTemplate(
+                            'polarPhi', float(i)/stratification[5] * 20 - 10 + polarAngles[1],
+                            float(i+1)/stratification[5] * 20 - 10 + polarAngles[1],
+                            unit = unit
+                        )
+                    )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0, unit = unit)
+                    )   
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerTheta', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPhi', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPsi', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('polarTheta', 0.1, polarAngles[0], unit = unit)
+                )
+                if pinDownPro:
+                    colvarsConfig.write(
+                        self.cTemplate.cvProteinTemplate(center, '../complex.xyz', unit = unit)
+                    )
+
+        # 007_r
+        if not reweightAMD:
+            # eq
+            with open(f'{path}/BFEE/007_r/colvars_eq.{colvarPostfix}', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx')
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', './complex_largeBox.xyz',
+                        extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerTheta', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPhi', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPsi', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'polarTheta', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'polarPhi', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRTemplate(
+                        False, 0, 0, extendedLagrangian = False, unit = unit
+                    )
+                )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0, unit = unit)
+                    )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerTheta', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPhi', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPsi', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('polarTheta', 0.1, polarAngles[0], unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('polarPhi', 0.1, polarAngles[1], unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvProteinTemplate(centerLargeBox, './complex_largeBox.xyz', unit = unit)
+                )
+
+        # abf
+        for i in range(stratification[6]):
+            with open(f'{path}/BFEE/007_r/colvars_{i+1}.{colvarPostfix}', 'w') as colvarsConfig:
+                colvarsConfig.write(
+                    self.cTemplate.cvHeadTemplate('../complex.ndx', reweightAMD=reweightAMD)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRMSDTemplate(
+                        False, '', '', './complex_largeBox.xyz',
+                        extendedLagrangian = False,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerTheta', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPhi', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'eulerPsi', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'polarTheta', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvAngleTemplate(
+                        False, 0, 0, 'polarPhi', './complex_largeBox.xyz', useOldCv,
+                        extendedLagrangian = False
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvRTemplate(
+                        True, float(i)/stratification[6] * 24 - 2 + distance, 
+                        float(i+1)/stratification[6] * 24 - 2 + distance,
+                        extendedLagrangian = True, reflectingBoundary = reflectingBoundary,
+                        unit = unit
+                    )
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvABFTemplate('r', unit = unit)
+                )
+                if reweightAMD:
+                    colvarsConfig.write(
+                        self.cTemplate.cvReweightAMDTemplate('r')
+                    )
+                if not reflectingBoundary:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicWallsTemplate(
+                            'r', float(i)/stratification[6] * 24 - 2 + distance, 
+                            float(i+1)/stratification[6] * 24 - 2 + distance,
+                            unit = unit
+                        )
+                    )
+                if considerRMSDCV:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHarmonicTemplate('RMSD', 10, 0, unit = unit)
+                    )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerTheta', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPhi', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('eulerPsi', 0.1, 0, unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('polarTheta', 0.1, polarAngles[0], unit = unit)
+                )
+                colvarsConfig.write(
+                    self.cTemplate.cvHarmonicTemplate('polarPhi', 0.1, polarAngles[1], unit = unit)
+                )
+                if pinDownPro:
+                    colvarsConfig.write(
+                        self.cTemplate.cvProteinTemplate(centerLargeBox, './complex_largeBox.xyz', unit = unit)
+                    )
+
+        # 008_RMSDUnbound
+        if considerRMSDCV:
+            for i in range(stratification[7]):
+                with open(f'{path}/BFEE/008_RMSDUnbound/colvars_{i+1}.{colvarPostfix}', 'w') as colvarsConfig:
+                    colvarsConfig.write(
+                        self.cTemplate.cvHeadTemplate('./ligandOnly.ndx', reweightAMD=reweightAMD)
+                    )
+                    colvarsConfig.write(
+                        self.cTemplate.cvRMSDTemplate(
+                            True, float(i)/stratification[7] * 3.0, float(i+1)/stratification[7] * 3.0, './ligandOnly.xyz',
+                            extendedLagrangian = True, reflectingBoundary = reflectingBoundary,
+                            unit = unit
+                        )
+                    )
+                    colvarsConfig.write(
+                        self.cTemplate.cvABFTemplate('RMSD', unit = unit)
+                    )
+                    if reweightAMD:
+                        colvarsConfig.write(
+                            self.cTemplate.cvReweightAMDTemplate('RMSD')
+                        )
+                    if not reflectingBoundary:
+                        colvarsConfig.write(
+                            self.cTemplate.cvHarmonicWallsTemplate(
+                                'RMSD', float(i)/stratification[7] * 3.0, float(i+1)/stratification[7] * 3.0,
+                                unit = unit
+                            )
+                        )
+
+    def _duplicateFileFolder(self, path, number):
+        """duplicate the ./BFEE folder
+
+        Args:
+            path (string): the directory for generation of all the files
+            number (int): the number of copies
+
+        Raises:
+            DirectoryExistError: if {path}/BFEE_{i} exists
+        """        
+        for i in range(number - 1):
+            if os.path.exists(f'{path}/BFEE_{i}'):
+                raise DirectoryExistError('Directory exists')
+            shutil.copytree(f'{path}/BFEE', f'{path}/BFEE_{i}')