caddforge-docs 0.3.0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- caddforge_docs/__init__.py +1 -0
- caddforge_docs/cli.py +20 -0
- caddforge_docs/server.py +124 -0
- caddforge_docs/site/404.html +2118 -0
- caddforge_docs/site/assets/_mkdocstrings.css +237 -0
- caddforge_docs/site/assets/images/favicon.png +0 -0
- caddforge_docs/site/assets/javascripts/bundle.d7400e89.min.js +16 -0
- caddforge_docs/site/assets/javascripts/bundle.d7400e89.min.js.map +7 -0
- caddforge_docs/site/assets/javascripts/workers/search.2c215733.min.js +42 -0
- caddforge_docs/site/assets/javascripts/workers/search.2c215733.min.js.map +7 -0
- caddforge_docs/site/assets/licenses/W3C-Software-and-Document-2015.txt +15 -0
- caddforge_docs/site/assets/licenses/autogrid-COPYING-GPL-2.txt +339 -0
- caddforge_docs/site/assets/licenses/autogrid-GCC-RUNTIME-COPYING-GPL-3.txt +674 -0
- caddforge_docs/site/assets/licenses/autogrid-GCC-RUNTIME-EXCEPTION.txt +73 -0
- caddforge_docs/site/assets/licenses/autogrid-GCC-RUNTIME-NOTICE.txt +24 -0
- caddforge_docs/site/assets/licenses/caddforge-opencosmors-COPYING.txt +674 -0
- caddforge_docs/site/assets/licenses/caddforge-opencosmors-LICENSE.txt +165 -0
- caddforge_docs/site/assets/licenses/caddforge-unidock-tools-LICENSE.txt +202 -0
- caddforge_docs/site/assets/licenses/clipboard-LICENSE.txt +19 -0
- caddforge_docs/site/assets/licenses/escape-html-LICENSE.txt +2 -0
- caddforge_docs/site/assets/licenses/focus-visible-LICENSE.txt +4 -0
- caddforge_docs/site/assets/licenses/fontawesome-LICENSE.txt +165 -0
- caddforge_docs/site/assets/licenses/fuzzaldrin-plus-LICENSE.txt +21 -0
- caddforge_docs/site/assets/licenses/lunr-LICENSE.txt +17 -0
- caddforge_docs/site/assets/licenses/material-LICENSE.txt +20 -0
- caddforge_docs/site/assets/licenses/material-design-color-LICENSE.txt +31 -0
- caddforge_docs/site/assets/licenses/material-shadows-LICENSE.txt +31 -0
- caddforge_docs/site/assets/licenses/mkdocs-material-LICENSE.txt +19 -0
- caddforge_docs/site/assets/licenses/mkdocs-material-extensions-LICENSE.txt +21 -0
- caddforge_docs/site/assets/licenses/mkdocs-section-index-LICENSE.txt +21 -0
- caddforge_docs/site/assets/licenses/mkdocstrings-LICENSE.txt +15 -0
- caddforge_docs/site/assets/licenses/mkdocstrings-python-LICENSE.txt +15 -0
- caddforge_docs/site/assets/licenses/octicons-LICENSE.txt +21 -0
- caddforge_docs/site/assets/licenses/preact-LICENSE.txt +19 -0
- caddforge_docs/site/assets/licenses/properdocs-LICENSE.txt +26 -0
- caddforge_docs/site/assets/licenses/pymdown-extensions-LICENSE.txt +113 -0
- caddforge_docs/site/assets/licenses/rxjs-LICENSE.txt +180 -0
- caddforge_docs/site/assets/licenses/simple-LICENSE.txt +30 -0
- caddforge_docs/site/assets/licenses/tiny-emitter-LICENSE.txt +19 -0
- caddforge_docs/site/assets/licenses/tslib-LICENSE.txt +12 -0
- caddforge_docs/site/assets/licenses/zeno-rocha-components-LICENSE.txt +22 -0
- caddforge_docs/site/assets/stylesheets/main.ec1eaa64.min.css +1 -0
- caddforge_docs/site/assets/stylesheets/main.ec1eaa64.min.css.map +1 -0
- caddforge_docs/site/assets/stylesheets/palette.ab4e12ef.min.css +1 -0
- caddforge_docs/site/assets/stylesheets/palette.ab4e12ef.min.css.map +1 -0
- caddforge_docs/site/core/cli/index.html +2446 -0
- caddforge_docs/site/core/concepts/index.html +2340 -0
- caddforge_docs/site/core/configuration/index.html +2300 -0
- caddforge_docs/site/core/index.html +2170 -0
- caddforge_docs/site/core/jobs-results/index.html +2315 -0
- caddforge_docs/site/core/plugins/index.html +2200 -0
- caddforge_docs/site/core/slurm/index.html +2562 -0
- caddforge_docs/site/development/ci-publishing/index.html +2345 -0
- caddforge_docs/site/development/contributing/index.html +2311 -0
- caddforge_docs/site/development/documentation/index.html +2380 -0
- caddforge_docs/site/development/index.html +2201 -0
- caddforge_docs/site/development/release-notes/index.html +2504 -0
- caddforge_docs/site/development/release-readiness/index.html +2333 -0
- caddforge_docs/site/development/security/index.html +2181 -0
- caddforge_docs/site/development/tool-authoring/index.html +2435 -0
- caddforge_docs/site/examples/index.html +2465 -0
- caddforge_docs/site/examples/manifest.json +158 -0
- caddforge_docs/site/examples/minimize/component_overrides.yaml +14 -0
- caddforge_docs/site/examples/minimize/ligand_only.yaml +13 -0
- caddforge_docs/site/examples/minimize/pipeline_docking.yaml +84 -0
- caddforge_docs/site/examples/minimize/pipeline_scatter.yaml +49 -0
- caddforge_docs/site/examples/minimize/pocket_free_shell_restrained.yaml +13 -0
- caddforge_docs/site/examples/minimize/pocket_restrained.yaml +13 -0
- caddforge_docs/site/examples/minimize/prepared_metal.yaml +14 -0
- caddforge_docs/site/examples/minimize/sidechains_free_backbone_fixed.yaml +13 -0
- caddforge_docs/site/examples/minimize/sidechains_free_backbone_restrained.yaml +13 -0
- caddforge_docs/site/examples/pipelines/descriptor-model-and-candidate-filter.yaml +44 -0
- caddforge_docs/site/examples/pipelines/dock-extract-and-minimize-poses.yaml +85 -0
- caddforge_docs/site/examples/pipelines/docking-screen-and-rescore.yaml +55 -0
- caddforge_docs/site/examples/pipelines/flexible-gnina-to-openbpmd-to-md-to-abfe.yaml +189 -0
- caddforge_docs/site/examples/pipelines/gnina-flexible-complex-artifacts.yaml +52 -0
- caddforge_docs/site/examples/pipelines/minimize-a-multi-pose-sdf.yaml +46 -0
- caddforge_docs/site/examples/pipelines/pose-level-md-selection.yaml +95 -0
- caddforge_docs/site/examples/pipelines/result-collection-and-diagnostics.yaml +55 -0
- caddforge_docs/site/examples/quickstart/diagnostics.yaml +8 -0
- caddforge_docs/site/examples/quickstart/index.html +2172 -0
- caddforge_docs/site/examples/quickstart/pipeline.yaml +23 -0
- caddforge_docs/site/examples/quickstart/run.py +18 -0
- caddforge_docs/site/examples/quickstart/run_pipeline.py +6 -0
- caddforge_docs/site/examples/quickstart/scores.csv +7 -0
- caddforge_docs/site/examples/quickstart/values.csv +31 -0
- caddforge_docs/site/examples/run_tool.py +40 -0
- caddforge_docs/site/examples/tools/datascience-csv-scatter.yaml +17 -0
- caddforge_docs/site/examples/tools/datascience-distribution-diagnostics.yaml +10 -0
- caddforge_docs/site/examples/tools/descriptors-ani-conformers.yaml +9 -0
- caddforge_docs/site/examples/tools/descriptors-ani-psa.yaml +9 -0
- caddforge_docs/site/examples/tools/descriptors-cluster-molecules.yaml +11 -0
- caddforge_docs/site/examples/tools/descriptors-phesa.yaml +7 -0
- caddforge_docs/site/examples/tools/docking-gnina.yaml +12 -0
- caddforge_docs/site/examples/tools/docking-idockya.yaml +8 -0
- caddforge_docs/site/examples/tools/docking-unidock.yaml +12 -0
- caddforge_docs/site/examples/tools/fep-openfe-abfe.yaml +53 -0
- caddforge_docs/site/examples/tools/fep-openfe-rbfe-septop.yaml +23 -0
- caddforge_docs/site/examples/tools/md-center-and-align.yaml +16 -0
- caddforge_docs/site/examples/tools/md-cluster-representative.yaml +16 -0
- caddforge_docs/site/examples/tools/md-extract-frames.yaml +17 -0
- caddforge_docs/site/examples/tools/md-fix-structure.yaml +20 -0
- caddforge_docs/site/examples/tools/md-grand.yaml +28 -0
- caddforge_docs/site/examples/tools/md-inducia.yaml +29 -0
- caddforge_docs/site/examples/tools/md-minimize.yaml +13 -0
- caddforge_docs/site/examples/tools/md-openbpmd.yaml +11 -0
- caddforge_docs/site/examples/tools/md-plain-md.yaml +28 -0
- caddforge_docs/site/examples/tools/ml-explore-classifier.yaml +5 -0
- caddforge_docs/site/examples/tools/ml-model-factory.yaml +32 -0
- caddforge_docs/site/examples/tools/ml-model-zoo.yaml +16 -0
- caddforge_docs/site/examples/tools/ml-pca.yaml +10 -0
- caddforge_docs/site/examples/tools/ml-simple-gp.yaml +17 -0
- caddforge_docs/site/examples/tools/qm-transfer-free-energy.yaml +11 -0
- caddforge_docs/site/explanation/references/index.html +2218 -0
- caddforge_docs/site/explanation/reproducibility/index.html +2306 -0
- caddforge_docs/site/explanation/third-party-notices/index.html +2599 -0
- caddforge_docs/site/getting-started/first-pipeline/index.html +2195 -0
- caddforge_docs/site/getting-started/first-workflow/index.html +2329 -0
- caddforge_docs/site/getting-started/index.html +2200 -0
- caddforge_docs/site/getting-started/installation/index.html +2541 -0
- caddforge_docs/site/gui/index.html +2267 -0
- caddforge_docs/site/gui/plugin-authoring/index.html +2280 -0
- caddforge_docs/site/gui/walkthrough/index.html +2181 -0
- caddforge_docs/site/how-to/jobs/index.html +2195 -0
- caddforge_docs/site/how-to/scatter/index.html +2193 -0
- caddforge_docs/site/how-to/troubleshooting/index.html +2429 -0
- caddforge_docs/site/index.html +2359 -0
- caddforge_docs/site/objects.inv +0 -0
- caddforge_docs/site/pipelines/artifacts/index.html +2314 -0
- caddforge_docs/site/pipelines/built-ins/index.html +2670 -0
- caddforge_docs/site/pipelines/examples/index.html +3186 -0
- caddforge_docs/site/pipelines/index.html +2164 -0
- caddforge_docs/site/pipelines/specification/index.html +2278 -0
- caddforge_docs/site/plugins/datascience/index.html +2405 -0
- caddforge_docs/site/plugins/descriptors/index.html +2609 -0
- caddforge_docs/site/plugins/docking/index.html +2480 -0
- caddforge_docs/site/plugins/fep/index.html +2508 -0
- caddforge_docs/site/plugins/index.html +2216 -0
- caddforge_docs/site/plugins/md/index.html +3795 -0
- caddforge_docs/site/plugins/ml/index.html +2815 -0
- caddforge_docs/site/plugins/qm/index.html +2309 -0
- caddforge_docs/site/plugins/version-matrix/index.html +2449 -0
- caddforge_docs/site/reference/api/index.html +4414 -0
- caddforge_docs/site/reference/index.html +2166 -0
- caddforge_docs/site/search/search_index.json +1 -0
- caddforge_docs/site/sitemap.xml +191 -0
- caddforge_docs/site/sitemap.xml.gz +0 -0
- caddforge_docs-0.3.0.dist-info/METADATA +158 -0
- caddforge_docs-0.3.0.dist-info/RECORD +152 -0
- caddforge_docs-0.3.0.dist-info/WHEEL +4 -0
- caddforge_docs-0.3.0.dist-info/entry_points.txt +2 -0
- caddforge_docs-0.3.0.dist-info/licenses/LICENSE +21 -0
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<li class="md-nav__item md-nav__item--section md-nav__item--nested">
|
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464
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|
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465
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|
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466
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<input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_3" >
|
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468
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+
|
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469
|
+
|
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470
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<label class="md-nav__link" for="__nav_3" id="__nav_3_label" tabindex="">
|
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471
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|
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472
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|
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<span class="md-ellipsis">
|
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|
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|
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477
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How-to Guides
|
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478
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479
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480
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484
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<span class="md-nav__icon md-icon"></span>
|
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486
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</label>
|
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487
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|
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488
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<nav class="md-nav" data-md-level="1" aria-labelledby="__nav_3_label" aria-expanded="false">
|
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489
|
+
<label class="md-nav__title" for="__nav_3">
|
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<span class="md-nav__icon md-icon"></span>
|
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491
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|
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492
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|
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How-to Guides
|
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494
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|
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495
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496
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</label>
|
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<ul class="md-nav__list" data-md-scrollfix>
|
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<li class="md-nav__item">
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506
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<a href="../../how-to/jobs/" class="md-nav__link">
|
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508
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|
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509
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<span class="md-ellipsis">
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511
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512
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Jobs and Results
|
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</span>
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</a>
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532
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<li class="md-nav__item">
|
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534
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<a href="../../how-to/scatter/" class="md-nav__link">
|
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535
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|
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536
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|
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537
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|
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538
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<span class="md-ellipsis">
|
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539
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|
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540
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|
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541
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Scatter and Reduce
|
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542
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|
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543
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544
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|
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545
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</span>
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</a>
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</li>
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|
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|
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560
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561
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<li class="md-nav__item">
|
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562
|
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<a href="../../how-to/troubleshooting/" class="md-nav__link">
|
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563
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|
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564
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+
|
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565
|
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|
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566
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<span class="md-ellipsis">
|
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567
|
+
|
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568
|
+
|
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569
|
+
Troubleshooting
|
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570
|
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|
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571
|
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|
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572
|
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|
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573
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</span>
|
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|
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|
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576
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|
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577
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</a>
|
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578
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</li>
|
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579
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|
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580
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|
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581
|
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|
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582
|
+
|
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583
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</ul>
|
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584
|
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</nav>
|
|
585
|
+
|
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586
|
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</li>
|
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587
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588
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|
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|
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619
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|
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<li class="md-nav__item md-nav__item--section md-nav__item--nested">
|
|
621
|
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|
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622
|
+
|
|
623
|
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|
|
624
|
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<input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_4" >
|
|
625
|
+
|
|
626
|
+
|
|
627
|
+
<div class="md-nav__link md-nav__container">
|
|
628
|
+
<a href="../../core/" class="md-nav__link ">
|
|
629
|
+
|
|
630
|
+
|
|
631
|
+
|
|
632
|
+
<span class="md-ellipsis">
|
|
633
|
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|
|
634
|
+
|
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635
|
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Core
|
|
636
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|
|
637
|
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|
|
638
|
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|
|
639
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</span>
|
|
640
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|
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641
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|
|
642
|
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|
|
643
|
+
</a>
|
|
644
|
+
|
|
645
|
+
|
|
646
|
+
<label class="md-nav__link " for="__nav_4" id="__nav_4_label" tabindex="">
|
|
647
|
+
<span class="md-nav__icon md-icon"></span>
|
|
648
|
+
</label>
|
|
649
|
+
|
|
650
|
+
</div>
|
|
651
|
+
|
|
652
|
+
<nav class="md-nav" data-md-level="1" aria-labelledby="__nav_4_label" aria-expanded="false">
|
|
653
|
+
<label class="md-nav__title" for="__nav_4">
|
|
654
|
+
<span class="md-nav__icon md-icon"></span>
|
|
655
|
+
|
|
656
|
+
|
|
657
|
+
Core
|
|
658
|
+
|
|
659
|
+
|
|
660
|
+
</label>
|
|
661
|
+
<ul class="md-nav__list" data-md-scrollfix>
|
|
662
|
+
|
|
663
|
+
|
|
664
|
+
|
|
665
|
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|
|
666
|
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|
|
667
|
+
|
|
668
|
+
|
|
669
|
+
<li class="md-nav__item">
|
|
670
|
+
<a href="../../core/concepts/" class="md-nav__link">
|
|
671
|
+
|
|
672
|
+
|
|
673
|
+
|
|
674
|
+
<span class="md-ellipsis">
|
|
675
|
+
|
|
676
|
+
|
|
677
|
+
Concepts
|
|
678
|
+
|
|
679
|
+
|
|
680
|
+
|
|
681
|
+
</span>
|
|
682
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|
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683
|
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|
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684
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|
|
685
|
+
</a>
|
|
686
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</li>
|
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687
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|
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688
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|
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689
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694
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|
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695
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|
|
696
|
+
|
|
697
|
+
<li class="md-nav__item">
|
|
698
|
+
<a href="../../core/configuration/" class="md-nav__link">
|
|
699
|
+
|
|
700
|
+
|
|
701
|
+
|
|
702
|
+
<span class="md-ellipsis">
|
|
703
|
+
|
|
704
|
+
|
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705
|
+
Configuration
|
|
706
|
+
|
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707
|
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|
|
708
|
+
|
|
709
|
+
</span>
|
|
710
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|
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711
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|
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712
|
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|
|
713
|
+
</a>
|
|
714
|
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</li>
|
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715
|
+
|
|
716
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|
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717
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|
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718
|
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|
|
719
|
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|
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720
|
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|
|
721
|
+
|
|
722
|
+
|
|
723
|
+
|
|
724
|
+
|
|
725
|
+
<li class="md-nav__item">
|
|
726
|
+
<a href="../../core/cli/" class="md-nav__link">
|
|
727
|
+
|
|
728
|
+
|
|
729
|
+
|
|
730
|
+
<span class="md-ellipsis">
|
|
731
|
+
|
|
732
|
+
|
|
733
|
+
CLI
|
|
734
|
+
|
|
735
|
+
|
|
736
|
+
|
|
737
|
+
</span>
|
|
738
|
+
|
|
739
|
+
|
|
740
|
+
|
|
741
|
+
</a>
|
|
742
|
+
</li>
|
|
743
|
+
|
|
744
|
+
|
|
745
|
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|
|
746
|
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|
|
747
|
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|
|
748
|
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|
|
749
|
+
|
|
750
|
+
|
|
751
|
+
|
|
752
|
+
|
|
753
|
+
<li class="md-nav__item">
|
|
754
|
+
<a href="../../core/jobs-results/" class="md-nav__link">
|
|
755
|
+
|
|
756
|
+
|
|
757
|
+
|
|
758
|
+
<span class="md-ellipsis">
|
|
759
|
+
|
|
760
|
+
|
|
761
|
+
Jobs and Results
|
|
762
|
+
|
|
763
|
+
|
|
764
|
+
|
|
765
|
+
</span>
|
|
766
|
+
|
|
767
|
+
|
|
768
|
+
|
|
769
|
+
</a>
|
|
770
|
+
</li>
|
|
771
|
+
|
|
772
|
+
|
|
773
|
+
|
|
774
|
+
|
|
775
|
+
|
|
776
|
+
|
|
777
|
+
|
|
778
|
+
|
|
779
|
+
|
|
780
|
+
|
|
781
|
+
<li class="md-nav__item">
|
|
782
|
+
<a href="../../core/slurm/" class="md-nav__link">
|
|
783
|
+
|
|
784
|
+
|
|
785
|
+
|
|
786
|
+
<span class="md-ellipsis">
|
|
787
|
+
|
|
788
|
+
|
|
789
|
+
Slurm Backend
|
|
790
|
+
|
|
791
|
+
|
|
792
|
+
|
|
793
|
+
</span>
|
|
794
|
+
|
|
795
|
+
|
|
796
|
+
|
|
797
|
+
</a>
|
|
798
|
+
</li>
|
|
799
|
+
|
|
800
|
+
|
|
801
|
+
|
|
802
|
+
|
|
803
|
+
|
|
804
|
+
|
|
805
|
+
|
|
806
|
+
|
|
807
|
+
|
|
808
|
+
|
|
809
|
+
<li class="md-nav__item">
|
|
810
|
+
<a href="../../core/plugins/" class="md-nav__link">
|
|
811
|
+
|
|
812
|
+
|
|
813
|
+
|
|
814
|
+
<span class="md-ellipsis">
|
|
815
|
+
|
|
816
|
+
|
|
817
|
+
Plugins
|
|
818
|
+
|
|
819
|
+
|
|
820
|
+
|
|
821
|
+
</span>
|
|
822
|
+
|
|
823
|
+
|
|
824
|
+
|
|
825
|
+
</a>
|
|
826
|
+
</li>
|
|
827
|
+
|
|
828
|
+
|
|
829
|
+
|
|
830
|
+
|
|
831
|
+
</ul>
|
|
832
|
+
</nav>
|
|
833
|
+
|
|
834
|
+
</li>
|
|
835
|
+
|
|
836
|
+
|
|
837
|
+
|
|
838
|
+
|
|
839
|
+
|
|
840
|
+
|
|
841
|
+
|
|
842
|
+
|
|
843
|
+
|
|
844
|
+
|
|
845
|
+
|
|
846
|
+
|
|
847
|
+
|
|
848
|
+
|
|
849
|
+
|
|
850
|
+
|
|
851
|
+
|
|
852
|
+
|
|
853
|
+
|
|
854
|
+
|
|
855
|
+
|
|
856
|
+
|
|
857
|
+
|
|
858
|
+
|
|
859
|
+
|
|
860
|
+
|
|
861
|
+
|
|
862
|
+
|
|
863
|
+
|
|
864
|
+
<li class="md-nav__item md-nav__item--section md-nav__item--nested">
|
|
865
|
+
|
|
866
|
+
|
|
867
|
+
|
|
868
|
+
<input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_5" >
|
|
869
|
+
|
|
870
|
+
|
|
871
|
+
<div class="md-nav__link md-nav__container">
|
|
872
|
+
<a href="../../pipelines/" class="md-nav__link ">
|
|
873
|
+
|
|
874
|
+
|
|
875
|
+
|
|
876
|
+
<span class="md-ellipsis">
|
|
877
|
+
|
|
878
|
+
|
|
879
|
+
Pipelines
|
|
880
|
+
|
|
881
|
+
|
|
882
|
+
|
|
883
|
+
</span>
|
|
884
|
+
|
|
885
|
+
|
|
886
|
+
|
|
887
|
+
</a>
|
|
888
|
+
|
|
889
|
+
|
|
890
|
+
<label class="md-nav__link " for="__nav_5" id="__nav_5_label" tabindex="">
|
|
891
|
+
<span class="md-nav__icon md-icon"></span>
|
|
892
|
+
</label>
|
|
893
|
+
|
|
894
|
+
</div>
|
|
895
|
+
|
|
896
|
+
<nav class="md-nav" data-md-level="1" aria-labelledby="__nav_5_label" aria-expanded="false">
|
|
897
|
+
<label class="md-nav__title" for="__nav_5">
|
|
898
|
+
<span class="md-nav__icon md-icon"></span>
|
|
899
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1100
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Version Matrix
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MD
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|
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<label class="md-nav__link md-nav__link--active" for="__toc">
|
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1234
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FEP
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1241
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1242
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<span class="md-nav__icon md-icon"></span>
|
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1249
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</label>
|
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<a href="./" class="md-nav__link md-nav__link--active">
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</a>
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1267
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<nav class="md-nav md-nav--secondary" aria-label="Table of contents">
|
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1271
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1272
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|
|
1278
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<span class="md-nav__icon md-icon"></span>
|
|
1279
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+
Table of contents
|
|
1280
|
+
</label>
|
|
1281
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+
<ul class="md-nav__list" data-md-component="toc" data-md-scrollfix>
|
|
1282
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+
|
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1283
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<li class="md-nav__item">
|
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<a href="#requirements-and-example-status" class="md-nav__link">
|
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1285
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<span class="md-ellipsis">
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1286
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1287
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Requirements and example status
|
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1288
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1289
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</span>
|
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1290
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</a>
|
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<a href="#openfe-abfe" class="md-nav__link">
|
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1296
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<span class="md-ellipsis">
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1297
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1298
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openfe-abfe
|
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1299
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+
|
|
1300
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</span>
|
|
1301
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</a>
|
|
1302
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1303
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</li>
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1304
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|
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1305
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<li class="md-nav__item">
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|
1306
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<a href="#openfe-rbfe-septop" class="md-nav__link">
|
|
1307
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<span class="md-ellipsis">
|
|
1308
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+
|
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1309
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openfe-rbfe-septop
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1310
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|
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1311
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</span>
|
|
1312
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</a>
|
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1313
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|
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1314
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</li>
|
|
1315
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+
|
|
1316
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+
<li class="md-nav__item">
|
|
1317
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+
<a href="#compressed-inputs" class="md-nav__link">
|
|
1318
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+
<span class="md-ellipsis">
|
|
1319
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+
|
|
1320
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+
Compressed inputs
|
|
1321
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+
|
|
1322
|
+
</span>
|
|
1323
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</a>
|
|
1324
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|
1325
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</li>
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|
1326
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|
1327
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</ul>
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|
1328
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|
|
1329
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</nav>
|
|
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|
|
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|
|
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<span class="md-ellipsis">
|
|
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Explanation
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|
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1753
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1754
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<span class="md-nav__icon md-icon"></span>
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|
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<nav class="md-nav" data-md-level="1" aria-labelledby="__nav_9_label" aria-expanded="false">
|
|
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Security Reporting
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2069
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Release Readiness
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2100
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|
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<span class="md-ellipsis">
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2121
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CI and Publishing
|
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2122
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2123
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2135
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|
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2139
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2141
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+
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2142
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</ul>
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2143
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</nav>
|
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|
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2145
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</div>
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2146
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2149
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+
|
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2150
|
+
<div class="md-sidebar md-sidebar--secondary" data-md-component="sidebar" data-md-type="toc" >
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2151
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2152
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+
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2153
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+
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2154
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2155
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2156
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2157
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2158
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2159
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2160
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2161
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2162
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<label class="md-nav__title" for="__toc">
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2163
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<span class="md-nav__icon md-icon"></span>
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2164
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Table of contents
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2165
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+
</label>
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2166
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<ul class="md-nav__list" data-md-component="toc" data-md-scrollfix>
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2167
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2168
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2169
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<a href="#requirements-and-example-status" class="md-nav__link">
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2170
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<span class="md-ellipsis">
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|
2171
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+
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2172
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+
Requirements and example status
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|
2173
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+
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|
2174
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+
</span>
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2175
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+
</a>
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2176
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2177
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2178
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2179
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<li class="md-nav__item">
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2180
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+
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|
2181
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+
<span class="md-ellipsis">
|
|
2182
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+
|
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2183
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openfe-abfe
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2184
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2185
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</span>
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2186
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</a>
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|
2187
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2188
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</li>
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2189
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<li class="md-nav__item">
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2191
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2192
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<span class="md-ellipsis">
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2193
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+
|
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2194
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openfe-rbfe-septop
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2195
|
+
|
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2196
|
+
</span>
|
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2197
|
+
</a>
|
|
2198
|
+
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2199
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+
</li>
|
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2200
|
+
|
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2201
|
+
<li class="md-nav__item">
|
|
2202
|
+
<a href="#compressed-inputs" class="md-nav__link">
|
|
2203
|
+
<span class="md-ellipsis">
|
|
2204
|
+
|
|
2205
|
+
Compressed inputs
|
|
2206
|
+
|
|
2207
|
+
</span>
|
|
2208
|
+
</a>
|
|
2209
|
+
|
|
2210
|
+
</li>
|
|
2211
|
+
|
|
2212
|
+
</ul>
|
|
2213
|
+
|
|
2214
|
+
</nav>
|
|
2215
|
+
</div>
|
|
2216
|
+
</div>
|
|
2217
|
+
</div>
|
|
2218
|
+
|
|
2219
|
+
|
|
2220
|
+
|
|
2221
|
+
<div class="md-content" data-md-component="content">
|
|
2222
|
+
|
|
2223
|
+
<article class="md-content__inner md-typeset">
|
|
2224
|
+
|
|
2225
|
+
|
|
2226
|
+
|
|
2227
|
+
|
|
2228
|
+
|
|
2229
|
+
|
|
2230
|
+
|
|
2231
|
+
|
|
2232
|
+
<h1 id="fep-plugin">FEP Plugin<a class="headerlink" href="#fep-plugin" title="Permanent link">¶</a></h1>
|
|
2233
|
+
<p>Package: <code>caddforge-fep</code></p>
|
|
2234
|
+
<div class="admonition info">
|
|
2235
|
+
<p class="admonition-title">Public source tag</p>
|
|
2236
|
+
<p>This page describes <code>caddforge-fep</code> <code>0.7.0</code>, tagged as <code>v0.7.0</code>.
|
|
2237
|
+
Published on PyPI; see the <a href="../version-matrix/">version matrix</a>.</p>
|
|
2238
|
+
</div>
|
|
2239
|
+
<p>The FEP plugin provides OpenFE-based absolute and relative free-energy workflows.</p>
|
|
2240
|
+
<p>Install optional GUI support with:</p>
|
|
2241
|
+
<div class="highlight"><pre><span></span><code><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a>python<span class="w"> </span>-m<span class="w"> </span>pip<span class="w"> </span>install<span class="w"> </span><span class="s2">"caddforge-fep[gui]"</span>
|
|
2242
|
+
</code></pre></div>
|
|
2243
|
+
<h2 id="requirements-and-example-status">Requirements and example status<a class="headerlink" href="#requirements-and-example-status" title="Permanent link">¶</a></h2>
|
|
2244
|
+
<p>The <a href="../../examples/">example library</a> provides downloadable configuration
|
|
2245
|
+
templates for every workflow on this page, plus a shared Python runner. File paths
|
|
2246
|
+
refer to inputs you must prepare; these are not bundled research datasets. Schema
|
|
2247
|
+
validation does not establish scientific validity or engine availability. See the
|
|
2248
|
+
<a href="../version-matrix/">version matrix</a> for release tags and publication status.</p>
|
|
2249
|
+
<h2 id="openfe-abfe"><code>openfe-abfe</code><a class="headerlink" href="#openfe-abfe" title="Permanent link">¶</a></h2>
|
|
2250
|
+
<p>Prepares and optionally runs OpenFE absolute binding free energy calculations.</p>
|
|
2251
|
+
<p>The default is one independent protocol repeat per leg using <code>CUDA</code>. Protocol
|
|
2252
|
+
repeats are distinct from the lambda replicas within each leg.</p>
|
|
2253
|
+
<table>
|
|
2254
|
+
<thead>
|
|
2255
|
+
<tr>
|
|
2256
|
+
<th>Settings group</th>
|
|
2257
|
+
<th>NVT equilibration</th>
|
|
2258
|
+
<th>Equilibration</th>
|
|
2259
|
+
<th>Production</th>
|
|
2260
|
+
<th>Lambda replicas</th>
|
|
2261
|
+
<th>Analysis interval</th>
|
|
2262
|
+
</tr>
|
|
2263
|
+
</thead>
|
|
2264
|
+
<tbody>
|
|
2265
|
+
<tr>
|
|
2266
|
+
<td>Complex pre-equilibration</td>
|
|
2267
|
+
<td>0.10 ns</td>
|
|
2268
|
+
<td>0.2 ns</td>
|
|
2269
|
+
<td>0.5 ns</td>
|
|
2270
|
+
<td>—</td>
|
|
2271
|
+
<td>—</td>
|
|
2272
|
+
</tr>
|
|
2273
|
+
<tr>
|
|
2274
|
+
<td>Complex alchemical simulation</td>
|
|
2275
|
+
<td>—</td>
|
|
2276
|
+
<td>0.2 ns</td>
|
|
2277
|
+
<td>2.0 ns</td>
|
|
2278
|
+
<td>68</td>
|
|
2279
|
+
<td>10 ps</td>
|
|
2280
|
+
</tr>
|
|
2281
|
+
<tr>
|
|
2282
|
+
<td>Solvent pre-equilibration</td>
|
|
2283
|
+
<td>0.05 ns</td>
|
|
2284
|
+
<td>0.1 ns</td>
|
|
2285
|
+
<td>0.5 ns</td>
|
|
2286
|
+
<td>—</td>
|
|
2287
|
+
<td>—</td>
|
|
2288
|
+
</tr>
|
|
2289
|
+
<tr>
|
|
2290
|
+
<td>Solvent alchemical simulation</td>
|
|
2291
|
+
<td>—</td>
|
|
2292
|
+
<td>0.1 ns</td>
|
|
2293
|
+
<td>1 ns</td>
|
|
2294
|
+
<td>60</td>
|
|
2295
|
+
<td>10 ps</td>
|
|
2296
|
+
</tr>
|
|
2297
|
+
</tbody>
|
|
2298
|
+
</table>
|
|
2299
|
+
<p>The complex and solvent lambda schedules contain 68 and 60 entries respectively;
|
|
2300
|
+
solvent restraints remain zero throughout. The full schedules are shown below and
|
|
2301
|
+
included in the <a href="../../examples/tools/fep-openfe-abfe.yaml">downloadable configuration</a>.</p>
|
|
2302
|
+
<p>Defaults apply consistently through the CLI, Python API, and GUI. Omitted, empty,
|
|
2303
|
+
or partial <code>settings_overrides</code> dictionaries retain unspecified defaults; explicit
|
|
2304
|
+
entries replace individual values. An explicit <code>settings_overrides.protocol_repeats</code>
|
|
2305
|
+
entry takes precedence over top-level <code>protocol_repeats</code>. Explicit top-level
|
|
2306
|
+
<code>protocol_repeats: null</code> keeps OpenFE's repeat default. When changing lambda
|
|
2307
|
+
schedules, update all three arrays and <code>n_replicas</code> together for the affected leg.</p>
|
|
2308
|
+
<p>CLI:</p>
|
|
2309
|
+
<div class="highlight"><pre><span></span><code><a id="__codelineno-1-1" name="__codelineno-1-1" href="#__codelineno-1-1"></a>caddforge<span class="w"> </span>run<span class="w"> </span>fep<span class="w"> </span>openfe-abfe<span class="w"> </span>--config<span class="w"> </span>abfe.yaml
|
|
2310
|
+
</code></pre></div>
|
|
2311
|
+
<p>YAML:</p>
|
|
2312
|
+
<div class="highlight"><pre><span></span><code><a id="__codelineno-2-1" name="__codelineno-2-1" href="#__codelineno-2-1"></a><span class="nt">ligand_sdf</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">data/ligand_neutral.sdf</span>
|
|
2313
|
+
<a id="__codelineno-2-2" name="__codelineno-2-2" href="#__codelineno-2-2"></a><span class="nt">protein_pdb</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">data/protein_fixed.pdb</span>
|
|
2314
|
+
<a id="__codelineno-2-3" name="__codelineno-2-3" href="#__codelineno-2-3"></a><span class="nt">ligand_index</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0</span>
|
|
2315
|
+
<a id="__codelineno-2-4" name="__codelineno-2-4" href="#__codelineno-2-4"></a><span class="nt">fix_protein_pdb</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">false</span>
|
|
2316
|
+
<a id="__codelineno-2-5" name="__codelineno-2-5" href="#__codelineno-2-5"></a><span class="nt">partial_charge_method</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">am1bcc</span>
|
|
2317
|
+
<a id="__codelineno-2-6" name="__codelineno-2-6" href="#__codelineno-2-6"></a><span class="nt">off_toolkit_backend</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">ambertools</span>
|
|
2318
|
+
<a id="__codelineno-2-7" name="__codelineno-2-7" href="#__codelineno-2-7"></a><span class="nt">host_min_distance_nm</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.5</span>
|
|
2319
|
+
<a id="__codelineno-2-8" name="__codelineno-2-8" href="#__codelineno-2-8"></a><span class="nt">host_max_distance_nm</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">1.5</span>
|
|
2320
|
+
<a id="__codelineno-2-9" name="__codelineno-2-9" href="#__codelineno-2-9"></a><span class="nt">protocol_repeats</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">1</span>
|
|
2321
|
+
<a id="__codelineno-2-10" name="__codelineno-2-10" href="#__codelineno-2-10"></a><span class="nt">settings_overrides</span><span class="p">:</span>
|
|
2322
|
+
<a id="__codelineno-2-11" name="__codelineno-2-11" href="#__codelineno-2-11"></a><span class="w"> </span><span class="nt">complex_simulation_settings.real_time_analysis_interval</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">10 picosecond</span>
|
|
2323
|
+
<a id="__codelineno-2-12" name="__codelineno-2-12" href="#__codelineno-2-12"></a><span class="w"> </span><span class="nt">complex_equil_simulation_settings.equilibration_length</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.2 nanosecond</span>
|
|
2324
|
+
<a id="__codelineno-2-13" name="__codelineno-2-13" href="#__codelineno-2-13"></a><span class="w"> </span><span class="nt">complex_equil_simulation_settings.production_length</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.5 nanosecond</span>
|
|
2325
|
+
<a id="__codelineno-2-14" name="__codelineno-2-14" href="#__codelineno-2-14"></a><span class="w"> </span><span class="nt">complex_equil_simulation_settings.equilibration_length_nvt</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.10 nanosecond</span>
|
|
2326
|
+
<a id="__codelineno-2-15" name="__codelineno-2-15" href="#__codelineno-2-15"></a><span class="w"> </span><span class="nt">complex_simulation_settings.equilibration_length</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.2 nanosecond</span>
|
|
2327
|
+
<a id="__codelineno-2-16" name="__codelineno-2-16" href="#__codelineno-2-16"></a><span class="w"> </span><span class="nt">complex_simulation_settings.production_length</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">2.0 nanosecond</span>
|
|
2328
|
+
<a id="__codelineno-2-17" name="__codelineno-2-17" href="#__codelineno-2-17"></a><span class="w"> </span><span class="nt">complex_simulation_settings.n_replicas</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">68</span>
|
|
2329
|
+
<a id="__codelineno-2-18" name="__codelineno-2-18" href="#__codelineno-2-18"></a><span class="w"> </span><span class="nt">solvent_equil_simulation_settings.equilibration_length</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.1 nanosecond</span>
|
|
2330
|
+
<a id="__codelineno-2-19" name="__codelineno-2-19" href="#__codelineno-2-19"></a><span class="w"> </span><span class="nt">solvent_equil_simulation_settings.production_length</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.5 nanosecond</span>
|
|
2331
|
+
<a id="__codelineno-2-20" name="__codelineno-2-20" href="#__codelineno-2-20"></a><span class="w"> </span><span class="nt">solvent_equil_simulation_settings.equilibration_length_nvt</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.05 nanosecond</span>
|
|
2332
|
+
<a id="__codelineno-2-21" name="__codelineno-2-21" href="#__codelineno-2-21"></a><span class="w"> </span><span class="nt">solvent_simulation_settings.equilibration_length</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.1 nanosecond</span>
|
|
2333
|
+
<a id="__codelineno-2-22" name="__codelineno-2-22" href="#__codelineno-2-22"></a><span class="w"> </span><span class="nt">solvent_simulation_settings.production_length</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">1 nanosecond</span>
|
|
2334
|
+
<a id="__codelineno-2-23" name="__codelineno-2-23" href="#__codelineno-2-23"></a><span class="w"> </span><span class="nt">solvent_simulation_settings.real_time_analysis_interval</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">10 picosecond</span>
|
|
2335
|
+
<a id="__codelineno-2-24" name="__codelineno-2-24" href="#__codelineno-2-24"></a><span class="w"> </span><span class="nt">solvent_simulation_settings.n_replicas</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">60</span>
|
|
2336
|
+
<a id="__codelineno-2-25" name="__codelineno-2-25" href="#__codelineno-2-25"></a><span class="w"> </span><span class="nt">engine_settings.compute_platform</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">CUDA</span>
|
|
2337
|
+
<a id="__codelineno-2-26" name="__codelineno-2-26" href="#__codelineno-2-26"></a><span class="w"> </span><span class="nt">complex_lambda_settings.lambda_elec</span><span class="p">:</span>
|
|
2338
|
+
<a id="__codelineno-2-27" name="__codelineno-2-27" href="#__codelineno-2-27"></a><span class="w"> </span><span class="p p-Indicator">[</span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.05</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.14</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.19</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.24</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.29</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.33</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.38</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.43</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.48</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.52</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.57</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.62</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.67</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.71</span><span class="p p-Indicator">,</span>
|
|
2339
|
+
<a id="__codelineno-2-28" name="__codelineno-2-28" href="#__codelineno-2-28"></a><span class="w"> </span><span class="nv">0.76</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.81</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.86</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.9</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.95</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span>
|
|
2340
|
+
<a id="__codelineno-2-29" name="__codelineno-2-29" href="#__codelineno-2-29"></a><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">]</span>
|
|
2341
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+
<a id="__codelineno-2-30" name="__codelineno-2-30" href="#__codelineno-2-30"></a><span class="w"> </span><span class="nt">complex_lambda_settings.lambda_vdw</span><span class="p">:</span>
|
|
2342
|
+
<a id="__codelineno-2-31" name="__codelineno-2-31" href="#__codelineno-2-31"></a><span class="w"> </span><span class="p p-Indicator">[</span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.06</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.12</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.18</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.24</span><span class="p p-Indicator">,</span>
|
|
2343
|
+
<a id="__codelineno-2-32" name="__codelineno-2-32" href="#__codelineno-2-32"></a><span class="w"> </span><span class="nv">0.28</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.32</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.36</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.4</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.44</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.48</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.52</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.56</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.6</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.62</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.64</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.66</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.68</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.69</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.7</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.71</span><span class="p p-Indicator">,</span>
|
|
2344
|
+
<a id="__codelineno-2-33" name="__codelineno-2-33" href="#__codelineno-2-33"></a><span class="w"> </span><span class="nv">0.72</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.73</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.74</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.75</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.76</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.77</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.78</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.79</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.8</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.81</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.82</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.83</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.83</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.84</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.85</span><span class="p p-Indicator">,</span>
|
|
2345
|
+
<a id="__codelineno-2-34" name="__codelineno-2-34" href="#__codelineno-2-34"></a><span class="w"> </span><span class="nv">0.86</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.87</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.88</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.89</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.9</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.91</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.92</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.94</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.96</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.98</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">]</span>
|
|
2346
|
+
<a id="__codelineno-2-35" name="__codelineno-2-35" href="#__codelineno-2-35"></a><span class="w"> </span><span class="nt">complex_lambda_settings.lambda_restraints</span><span class="p">:</span>
|
|
2347
|
+
<a id="__codelineno-2-36" name="__codelineno-2-36" href="#__codelineno-2-36"></a><span class="w"> </span><span class="p p-Indicator">[</span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.01</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.01</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.02</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.03</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.04</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.06</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.07</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.09</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.11</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.13</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.16</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.18</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.21</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.24</span><span class="p p-Indicator">,</span>
|
|
2348
|
+
<a id="__codelineno-2-37" name="__codelineno-2-37" href="#__codelineno-2-37"></a><span class="w"> </span><span class="nv">0.27</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.3</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.33</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.37</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.4</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.44</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.49</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.53</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.57</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.62</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.67</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.72</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.77</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.83</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.88</span><span class="p p-Indicator">,</span>
|
|
2349
|
+
<a id="__codelineno-2-38" name="__codelineno-2-38" href="#__codelineno-2-38"></a><span class="w"> </span><span class="nv">0.94</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span>
|
|
2350
|
+
<a id="__codelineno-2-39" name="__codelineno-2-39" href="#__codelineno-2-39"></a><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">]</span>
|
|
2351
|
+
<a id="__codelineno-2-40" name="__codelineno-2-40" href="#__codelineno-2-40"></a><span class="w"> </span><span class="nt">solvent_lambda_settings.lambda_elec</span><span class="p">:</span>
|
|
2352
|
+
<a id="__codelineno-2-41" name="__codelineno-2-41" href="#__codelineno-2-41"></a><span class="w"> </span><span class="p p-Indicator">[</span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.01</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.02</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.03</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.04</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.07</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.09</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.11</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.13</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.15</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.17</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.22</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.26</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.3</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.35</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.39</span><span class="p p-Indicator">,</span>
|
|
2353
|
+
<a id="__codelineno-2-42" name="__codelineno-2-42" href="#__codelineno-2-42"></a><span class="w"> </span><span class="nv">0.43</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.48</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.52</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.57</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.61</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.65</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.7</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.74</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.78</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.83</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.87</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.91</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.96</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span>
|
|
2354
|
+
<a id="__codelineno-2-43" name="__codelineno-2-43" href="#__codelineno-2-43"></a><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">]</span>
|
|
2355
|
+
<a id="__codelineno-2-44" name="__codelineno-2-44" href="#__codelineno-2-44"></a><span class="w"> </span><span class="nt">solvent_lambda_settings.lambda_vdw</span><span class="p">:</span>
|
|
2356
|
+
<a id="__codelineno-2-45" name="__codelineno-2-45" href="#__codelineno-2-45"></a><span class="w"> </span><span class="p p-Indicator">[</span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span>
|
|
2357
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+
<a id="__codelineno-2-46" name="__codelineno-2-46" href="#__codelineno-2-46"></a><span class="w"> </span><span class="nv">0.1</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.18</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.26</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.32</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.38</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.42</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.46</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.5</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.53</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.56</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.59</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.62</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.65</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.68</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.71</span><span class="p p-Indicator">,</span>
|
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2358
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+
<a id="__codelineno-2-47" name="__codelineno-2-47" href="#__codelineno-2-47"></a><span class="w"> </span><span class="nv">0.74</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.76</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.78</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.8</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.81</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.83</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.84</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.86</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.88</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.9</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.92</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.94</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.96</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0.98</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">1</span><span class="p p-Indicator">]</span>
|
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2359
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+
<a id="__codelineno-2-48" name="__codelineno-2-48" href="#__codelineno-2-48"></a><span class="w"> </span><span class="nt">solvent_lambda_settings.lambda_restraints</span><span class="p">:</span>
|
|
2360
|
+
<a id="__codelineno-2-49" name="__codelineno-2-49" href="#__codelineno-2-49"></a><span class="w"> </span><span class="p p-Indicator">[</span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span>
|
|
2361
|
+
<a id="__codelineno-2-50" name="__codelineno-2-50" href="#__codelineno-2-50"></a><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">,</span><span class="w"> </span><span class="nv">0</span><span class="p p-Indicator">]</span>
|
|
2362
|
+
<a id="__codelineno-2-51" name="__codelineno-2-51" href="#__codelineno-2-51"></a><span class="nt">run_quickrun</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">true</span>
|
|
2363
|
+
<a id="__codelineno-2-52" name="__codelineno-2-52" href="#__codelineno-2-52"></a><span class="nt">quickrun_extra_args</span><span class="p">:</span><span class="w"> </span><span class="p p-Indicator">[]</span>
|
|
2364
|
+
</code></pre></div>
|
|
2365
|
+
<p>Python:</p>
|
|
2366
|
+
<div class="highlight"><pre><span></span><code><a id="__codelineno-3-1" name="__codelineno-3-1" href="#__codelineno-3-1"></a><span class="kn">from</span><span class="w"> </span><span class="nn">caddforge.core.execution</span><span class="w"> </span><span class="kn">import</span> <span class="n">load_result_for_job</span><span class="p">,</span> <span class="n">submit_workflow</span>
|
|
2367
|
+
<a id="__codelineno-3-2" name="__codelineno-3-2" href="#__codelineno-3-2"></a><span class="kn">from</span><span class="w"> </span><span class="nn">caddforge.plugins</span><span class="w"> </span><span class="kn">import</span> <span class="n">get_tool</span>
|
|
2368
|
+
<a id="__codelineno-3-3" name="__codelineno-3-3" href="#__codelineno-3-3"></a>
|
|
2369
|
+
<a id="__codelineno-3-4" name="__codelineno-3-4" href="#__codelineno-3-4"></a><span class="n">spec</span> <span class="o">=</span> <span class="n">get_tool</span><span class="p">(</span><span class="s2">"fep"</span><span class="p">,</span> <span class="s2">"openfe-abfe"</span><span class="p">)</span>
|
|
2370
|
+
<a id="__codelineno-3-5" name="__codelineno-3-5" href="#__codelineno-3-5"></a><span class="n">cfg</span> <span class="o">=</span> <span class="n">spec</span><span class="o">.</span><span class="n">config_cls</span><span class="p">(</span>
|
|
2371
|
+
<a id="__codelineno-3-6" name="__codelineno-3-6" href="#__codelineno-3-6"></a> <span class="n">ligand_sdf</span><span class="o">=</span><span class="s2">"data/ligand_neutral.sdf"</span><span class="p">,</span>
|
|
2372
|
+
<a id="__codelineno-3-7" name="__codelineno-3-7" href="#__codelineno-3-7"></a> <span class="n">protein_pdb</span><span class="o">=</span><span class="s2">"data/protein_fixed.pdb"</span><span class="p">,</span>
|
|
2373
|
+
<a id="__codelineno-3-8" name="__codelineno-3-8" href="#__codelineno-3-8"></a> <span class="n">ligand_index</span><span class="o">=</span><span class="mi">0</span><span class="p">,</span>
|
|
2374
|
+
<a id="__codelineno-3-9" name="__codelineno-3-9" href="#__codelineno-3-9"></a> <span class="n">run_quickrun</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span>
|
|
2375
|
+
<a id="__codelineno-3-10" name="__codelineno-3-10" href="#__codelineno-3-10"></a> <span class="n">backend</span><span class="o">=</span><span class="s2">"local"</span><span class="p">,</span>
|
|
2376
|
+
<a id="__codelineno-3-11" name="__codelineno-3-11" href="#__codelineno-3-11"></a><span class="p">)</span>
|
|
2377
|
+
<a id="__codelineno-3-12" name="__codelineno-3-12" href="#__codelineno-3-12"></a><span class="n">workflow</span> <span class="o">=</span> <span class="n">spec</span><span class="o">.</span><span class="n">workflow_cls</span><span class="p">(</span><span class="n">cfg</span><span class="p">)</span>
|
|
2378
|
+
<a id="__codelineno-3-13" name="__codelineno-3-13" href="#__codelineno-3-13"></a><span class="n">job</span> <span class="o">=</span> <span class="n">submit_workflow</span><span class="p">(</span>
|
|
2379
|
+
<a id="__codelineno-3-14" name="__codelineno-3-14" href="#__codelineno-3-14"></a> <span class="n">workflow</span><span class="p">,</span> <span class="n">cfg</span><span class="p">,</span> <span class="n">backend_name</span><span class="o">=</span><span class="n">cfg</span><span class="o">.</span><span class="n">backend</span><span class="p">,</span>
|
|
2380
|
+
<a id="__codelineno-3-15" name="__codelineno-3-15" href="#__codelineno-3-15"></a> <span class="n">input_ports</span><span class="o">=</span><span class="nb">tuple</span><span class="p">(</span><span class="nb">getattr</span><span class="p">(</span><span class="n">spec</span><span class="o">.</span><span class="n">plugin</span><span class="p">,</span> <span class="s2">"input_ports"</span><span class="p">,</span> <span class="p">())),</span>
|
|
2381
|
+
<a id="__codelineno-3-16" name="__codelineno-3-16" href="#__codelineno-3-16"></a><span class="p">)</span>
|
|
2382
|
+
<a id="__codelineno-3-17" name="__codelineno-3-17" href="#__codelineno-3-17"></a><span class="n">result</span> <span class="o">=</span> <span class="n">load_result_for_job</span><span class="p">(</span><span class="n">job</span><span class="p">)</span>
|
|
2383
|
+
<a id="__codelineno-3-18" name="__codelineno-3-18" href="#__codelineno-3-18"></a><span class="k">if</span> <span class="n">result</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span><span class="p">:</span>
|
|
2384
|
+
<a id="__codelineno-3-19" name="__codelineno-3-19" href="#__codelineno-3-19"></a> <span class="nb">print</span><span class="p">(</span><span class="n">result</span><span class="o">.</span><span class="n">metrics</span><span class="p">)</span>
|
|
2385
|
+
</code></pre></div>
|
|
2386
|
+
<p>Outputs to inspect: <code>abfe_json/</code>, <code>results/openfe_results.json</code>,
|
|
2387
|
+
<code>results/openfe_stdout.log</code>, <code>results/result_record.json</code>.</p>
|
|
2388
|
+
<h2 id="openfe-rbfe-septop"><code>openfe-rbfe-septop</code><a class="headerlink" href="#openfe-rbfe-septop" title="Permanent link">¶</a></h2>
|
|
2389
|
+
<p>Plans, prepares, and optionally runs OpenFE SepTop RBFE campaigns.</p>
|
|
2390
|
+
<p>CLI:</p>
|
|
2391
|
+
<div class="highlight"><pre><span></span><code><a id="__codelineno-4-1" name="__codelineno-4-1" href="#__codelineno-4-1"></a>caddforge<span class="w"> </span>run<span class="w"> </span>fep<span class="w"> </span>openfe-rbfe-septop<span class="w"> </span>--config<span class="w"> </span>rbfe_septop.yaml
|
|
2392
|
+
</code></pre></div>
|
|
2393
|
+
<p>YAML:</p>
|
|
2394
|
+
<div class="highlight"><pre><span></span><code><a id="__codelineno-5-1" name="__codelineno-5-1" href="#__codelineno-5-1"></a><span class="nt">operation_mode</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">run</span>
|
|
2395
|
+
<a id="__codelineno-5-2" name="__codelineno-5-2" href="#__codelineno-5-2"></a><span class="nt">ligand_sdf</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">data/ligands.sdf</span>
|
|
2396
|
+
<a id="__codelineno-5-3" name="__codelineno-5-3" href="#__codelineno-5-3"></a><span class="nt">ligand_sdfs</span><span class="p">:</span><span class="w"> </span><span class="p p-Indicator">[]</span>
|
|
2397
|
+
<a id="__codelineno-5-4" name="__codelineno-5-4" href="#__codelineno-5-4"></a><span class="nt">protein_pdb</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">data/protein.pdb</span>
|
|
2398
|
+
<a id="__codelineno-5-5" name="__codelineno-5-5" href="#__codelineno-5-5"></a><span class="nt">complexes</span><span class="p">:</span><span class="w"> </span><span class="p p-Indicator">[]</span>
|
|
2399
|
+
<a id="__codelineno-5-6" name="__codelineno-5-6" href="#__codelineno-5-6"></a><span class="nt">project_compound_ids</span><span class="p">:</span>
|
|
2400
|
+
<a id="__codelineno-5-7" name="__codelineno-5-7" href="#__codelineno-5-7"></a><span class="w"> </span><span class="p p-Indicator">-</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">proj_anchor_01</span>
|
|
2401
|
+
<a id="__codelineno-5-8" name="__codelineno-5-8" href="#__codelineno-5-8"></a><span class="w"> </span><span class="p p-Indicator">-</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">proj_anchor_02</span>
|
|
2402
|
+
<a id="__codelineno-5-9" name="__codelineno-5-9" href="#__codelineno-5-9"></a><span class="nt">export_network_bundle</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">true</span>
|
|
2403
|
+
<a id="__codelineno-5-10" name="__codelineno-5-10" href="#__codelineno-5-10"></a><span class="nt">reuse_completed_edges</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">true</span>
|
|
2404
|
+
<a id="__codelineno-5-11" name="__codelineno-5-11" href="#__codelineno-5-11"></a><span class="nt">partial_charge_method</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">am1bcc</span>
|
|
2405
|
+
<a id="__codelineno-5-12" name="__codelineno-5-12" href="#__codelineno-5-12"></a><span class="nt">off_toolkit_backend</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">ambertools</span>
|
|
2406
|
+
<a id="__codelineno-5-13" name="__codelineno-5-13" href="#__codelineno-5-13"></a><span class="nt">protocol_repeats</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">3</span>
|
|
2407
|
+
<a id="__codelineno-5-14" name="__codelineno-5-14" href="#__codelineno-5-14"></a><span class="nt">settings_overrides</span><span class="p">:</span>
|
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2408
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+
<a id="__codelineno-5-15" name="__codelineno-5-15" href="#__codelineno-5-15"></a><span class="w"> </span><span class="nt">engine_settings.compute_platform</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">CUDA</span>
|
|
2409
|
+
<a id="__codelineno-5-16" name="__codelineno-5-16" href="#__codelineno-5-16"></a><span class="nt">compatibility_threshold</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.45</span>
|
|
2410
|
+
<a id="__codelineno-5-17" name="__codelineno-5-17" href="#__codelineno-5-17"></a><span class="nt">project_assignment_threshold</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.35</span>
|
|
2411
|
+
<a id="__codelineno-5-18" name="__codelineno-5-18" href="#__codelineno-5-18"></a><span class="nt">local_cluster_threshold</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.55</span>
|
|
2412
|
+
<a id="__codelineno-5-19" name="__codelineno-5-19" href="#__codelineno-5-19"></a><span class="nt">max_clash_score</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">0.35</span>
|
|
2413
|
+
<a id="__codelineno-5-20" name="__codelineno-5-20" href="#__codelineno-5-20"></a><span class="nt">diagnostic_cycle_edges_per_component</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">1</span>
|
|
2414
|
+
<a id="__codelineno-5-21" name="__codelineno-5-21" href="#__codelineno-5-21"></a><span class="nt">run_quickrun</span><span class="p">:</span><span class="w"> </span><span class="l l-Scalar l-Scalar-Plain">true</span>
|
|
2415
|
+
<a id="__codelineno-5-22" name="__codelineno-5-22" href="#__codelineno-5-22"></a><span class="nt">quickrun_extra_args</span><span class="p">:</span><span class="w"> </span><span class="p p-Indicator">[]</span>
|
|
2416
|
+
</code></pre></div>
|
|
2417
|
+
<p>Python:</p>
|
|
2418
|
+
<div class="highlight"><pre><span></span><code><a id="__codelineno-6-1" name="__codelineno-6-1" href="#__codelineno-6-1"></a><span class="kn">from</span><span class="w"> </span><span class="nn">caddforge.core.execution</span><span class="w"> </span><span class="kn">import</span> <span class="n">load_result_for_job</span><span class="p">,</span> <span class="n">submit_workflow</span>
|
|
2419
|
+
<a id="__codelineno-6-2" name="__codelineno-6-2" href="#__codelineno-6-2"></a><span class="kn">from</span><span class="w"> </span><span class="nn">caddforge.plugins</span><span class="w"> </span><span class="kn">import</span> <span class="n">get_tool</span>
|
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2420
|
+
<a id="__codelineno-6-3" name="__codelineno-6-3" href="#__codelineno-6-3"></a>
|
|
2421
|
+
<a id="__codelineno-6-4" name="__codelineno-6-4" href="#__codelineno-6-4"></a><span class="n">spec</span> <span class="o">=</span> <span class="n">get_tool</span><span class="p">(</span><span class="s2">"fep"</span><span class="p">,</span> <span class="s2">"openfe-rbfe-septop"</span><span class="p">)</span>
|
|
2422
|
+
<a id="__codelineno-6-5" name="__codelineno-6-5" href="#__codelineno-6-5"></a><span class="n">cfg</span> <span class="o">=</span> <span class="n">spec</span><span class="o">.</span><span class="n">config_cls</span><span class="p">(</span>
|
|
2423
|
+
<a id="__codelineno-6-6" name="__codelineno-6-6" href="#__codelineno-6-6"></a> <span class="n">ligand_sdf</span><span class="o">=</span><span class="s2">"data/ligands.sdf"</span><span class="p">,</span>
|
|
2424
|
+
<a id="__codelineno-6-7" name="__codelineno-6-7" href="#__codelineno-6-7"></a> <span class="n">protein_pdb</span><span class="o">=</span><span class="s2">"data/protein.pdb"</span><span class="p">,</span>
|
|
2425
|
+
<a id="__codelineno-6-8" name="__codelineno-6-8" href="#__codelineno-6-8"></a> <span class="n">project_compound_ids</span><span class="o">=</span><span class="p">[</span><span class="s2">"proj_anchor_01"</span><span class="p">,</span> <span class="s2">"proj_anchor_02"</span><span class="p">],</span>
|
|
2426
|
+
<a id="__codelineno-6-9" name="__codelineno-6-9" href="#__codelineno-6-9"></a> <span class="n">operation_mode</span><span class="o">=</span><span class="s2">"run"</span><span class="p">,</span>
|
|
2427
|
+
<a id="__codelineno-6-10" name="__codelineno-6-10" href="#__codelineno-6-10"></a> <span class="n">protocol_repeats</span><span class="o">=</span><span class="mi">3</span><span class="p">,</span>
|
|
2428
|
+
<a id="__codelineno-6-11" name="__codelineno-6-11" href="#__codelineno-6-11"></a> <span class="n">backend</span><span class="o">=</span><span class="s2">"local"</span><span class="p">,</span>
|
|
2429
|
+
<a id="__codelineno-6-12" name="__codelineno-6-12" href="#__codelineno-6-12"></a><span class="p">)</span>
|
|
2430
|
+
<a id="__codelineno-6-13" name="__codelineno-6-13" href="#__codelineno-6-13"></a><span class="n">workflow</span> <span class="o">=</span> <span class="n">spec</span><span class="o">.</span><span class="n">workflow_cls</span><span class="p">(</span><span class="n">cfg</span><span class="p">)</span>
|
|
2431
|
+
<a id="__codelineno-6-14" name="__codelineno-6-14" href="#__codelineno-6-14"></a><span class="n">job</span> <span class="o">=</span> <span class="n">submit_workflow</span><span class="p">(</span>
|
|
2432
|
+
<a id="__codelineno-6-15" name="__codelineno-6-15" href="#__codelineno-6-15"></a> <span class="n">workflow</span><span class="p">,</span> <span class="n">cfg</span><span class="p">,</span> <span class="n">backend_name</span><span class="o">=</span><span class="n">cfg</span><span class="o">.</span><span class="n">backend</span><span class="p">,</span>
|
|
2433
|
+
<a id="__codelineno-6-16" name="__codelineno-6-16" href="#__codelineno-6-16"></a> <span class="n">input_ports</span><span class="o">=</span><span class="nb">tuple</span><span class="p">(</span><span class="nb">getattr</span><span class="p">(</span><span class="n">spec</span><span class="o">.</span><span class="n">plugin</span><span class="p">,</span> <span class="s2">"input_ports"</span><span class="p">,</span> <span class="p">())),</span>
|
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2434
|
+
<a id="__codelineno-6-17" name="__codelineno-6-17" href="#__codelineno-6-17"></a><span class="p">)</span>
|
|
2435
|
+
<a id="__codelineno-6-18" name="__codelineno-6-18" href="#__codelineno-6-18"></a><span class="n">result</span> <span class="o">=</span> <span class="n">load_result_for_job</span><span class="p">(</span><span class="n">job</span><span class="p">)</span>
|
|
2436
|
+
<a id="__codelineno-6-19" name="__codelineno-6-19" href="#__codelineno-6-19"></a><span class="k">if</span> <span class="n">result</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span><span class="p">:</span>
|
|
2437
|
+
<a id="__codelineno-6-20" name="__codelineno-6-20" href="#__codelineno-6-20"></a> <span class="nb">print</span><span class="p">(</span><span class="n">result</span><span class="o">.</span><span class="n">metrics</span><span class="p">)</span>
|
|
2438
|
+
</code></pre></div>
|
|
2439
|
+
<p>Outputs to inspect: <code>network/ligand_network.json</code>, <code>results/ligand_network_bundle.zip</code>,
|
|
2440
|
+
<code>results/transformations_manifest.json</code>, <code>results/edge_records/</code>, <code>results/result_record.json</code>.</p>
|
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2441
|
+
<h2 id="compressed-inputs">Compressed inputs<a class="headerlink" href="#compressed-inputs" title="Permanent link">¶</a></h2>
|
|
2442
|
+
<p>ABFE and RBFE ligand, protein, network, manifest, and bundle inputs accept transparent gzip where
|
|
2443
|
+
declared by the workflow, including paths nested in RBFE complex collections. Existing-network JSON
|
|
2444
|
+
and transformation manifests are read natively when required to preserve relative reference
|
|
2445
|
+
resolution; other wrappers are staged as plain runtime inputs.</p>
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2446
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+
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2447
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+
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2448
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+
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2449
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</article>
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</div>
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<script>var target=document.getElementById(location.hash.slice(1));target&&target.name&&(target.checked=target.name.startsWith("__tabbed_"))</script>
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</div>
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<button type="button" class="md-top md-icon" data-md-component="top" hidden>
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<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M13 20h-2V8l-5.5 5.5-1.42-1.42L12 4.16l7.92 7.92-1.42 1.42L13 8z"/></svg>
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Back to top
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</button>
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</main>
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<footer class="md-footer">
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<div class="md-footer-meta md-typeset">
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<div class="md-footer-meta__inner md-grid">
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<div class="md-copyright">
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Made with
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<a href="https://squidfunk.github.io/mkdocs-material/" target="_blank" rel="noopener">
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Material for MkDocs
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</footer>
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<div class="md-dialog__inner md-typeset"></div>
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<script id="__config" type="application/json">{"annotate": null, "base": "../..", "features": ["navigation.instant", "navigation.sections", "navigation.indexes", "navigation.top", "search.highlight", "search.suggest", "content.code.copy"], "search": "../../assets/javascripts/workers/search.2c215733.min.js", "tags": null, "translations": {"clipboard.copied": "Copied to clipboard", "clipboard.copy": "Copy to clipboard", "search.result.more.one": "1 more on this page", "search.result.more.other": "# more on this page", "search.result.none": "No matching documents", "search.result.one": "1 matching document", "search.result.other": "# matching documents", "search.result.placeholder": "Type to start searching", "search.result.term.missing": "Missing", "select.version": "Select version"}, "version": null}</script>
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<script src="../../assets/javascripts/bundle.d7400e89.min.js"></script>
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