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[WIP] Solvent-solute splitting#439

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maxentile wants to merge 18 commits intomainchoderalab/openmmtools:mainfrom gbaoab-mtschoderalab/openmmtools:gbaoab-mtsCopy head branch name to clipboard

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Commits on Sep 18, 2019

• ignore pycharm

  maxentile

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  fee50cd

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• add utility for generating solvent-solute splitting string

  maxentile

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  143e067

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• add force factory for solvent-solute-splitting using exceptions

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• [WIP] add example script for g-BAOAB using solvent-solute splitting

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  40bc8ed

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• rename

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• another attempt to split nonbonded force using subtraction

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Commits on Sep 20, 2019

• add tests (currently failing!)

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Commits on Sep 25, 2019

• Modified split_nb_using_exceptions

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  c-matthews

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• Added some results for g-baoab

  c-matthews

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• use CutoffPeriodic in nb_split tests

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• generate a slightly different conformation for testing

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• update clone_nonbonded_parameters fxn

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• add split_nb_using_interaction_groups fxn

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  maxentile

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  jchodera

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• remove redundant imports

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• modified forces weren't in fact being added to the system!

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  maxentile

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  jchodera

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  458ebea

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• don't use dispersion correction in test_split_nb_*

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  maxentile

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• allow cutoff and switching distance to be modified when splitting nb forces using a surrogate force

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Commits on Sep 26, 2019

• attempted simplification of interaction-group splitting

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  jchodera

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