pyadmd 3.0.0__py3-none-any.whl

pyadmd/__init__.py

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+"""
+The Adaptive Molecular Dynamics with Excited Normal Modes (aMDeNM) method applies a kinetic excitation of normal modes (NMs)
+to enhance molecular dynamics simulations sampling. This technique consists in injecting additional atomic velocities along
+a combinations of NM vectors, creating an effective coupling between slow and fast molecular motions. The motions described
+by preselected directions of low-frequency NMs are dynamically adjusted throughout the simulation. By coupling low-frequency
+NM excitation with adaptive directional adjustments, aMDeNM facilitates extensive exploration of the energy landscape,
+overcoming the constraints of fixed, rectilinear displacements and alleviating structural stresses and environmental resistance.
+Importantly, aMDeNM requires only an initial structure without the need to specify predefined target states, distinguishing
+it from many biased sampling techniques that rely on predefined target conformations.
+"""
+
+__version__ = "3.0.0"

pyadmd/__main__.py

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+"""Enables ``python -m pyadmd`` to behave identically to the ``pyadmd`` console script."""
+
+from pyadmd.cli.main import main
+
+if __name__ == "__main__":
+    main()