schrodinger.forcefield.custom_params module

Utility script used to upgrade and merge custom OPLS parameters.

Copyright Schrodinger LLC, All Rights Reserved.

schrodinger.forcefield.custom_params.create_archive_from_oplsdir(oplsdir: str, archive_path: str, force: bool = False, test: bool = False)

Creates a new custom parameter file at the specified path containing datafiles found in the given OPLSDIR.

schrodinger.forcefield.custom_params.upgrade_oplsdir(oplsdir: str)

If not available, creates a new custom parameter file carrying over any previous compatible parameters with the current version.

schrodinger.forcefield.custom_params.merge_oplsdir(in_oplsdir: str, out_oplsdir: str)

Merge the current custom parameters from one OPLSDIR into another

schrodinger.forcefield.custom_params.parse_args(argv=None)

Parses command-line arguments.

Returns

argument namespace with command line options

Return type

argparse.Namespace

schrodinger.forcefield.custom_params.main(argv=None)