schrodinger.forcefield.custom_params module¶
Utility script used to upgrade and merge custom OPLS parameters.
Copyright Schrodinger LLC, All Rights Reserved.
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schrodinger.forcefield.custom_params.
create_archive_from_oplsdir
(oplsdir: str, output_path: str, force: bool = False, test: bool = False)[source]¶ Creates a new custom parameter file at the specified path containing datafiles found in the given OPLSDIR.
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schrodinger.forcefield.custom_params.
upgrade_oplsdir
(oplsdir: str)[source]¶ If not available, creates a new custom parameter file carrying over any previous compatible parameters with the current version.
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schrodinger.forcefield.custom_params.
merge_oplsdir
(in_oplsdir: str, out_oplsdir: str)[source]¶ Merge the current custom parameters from one OPLSDIR into another