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, output_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, allow_empty_out_oplsdir=False)¶
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)¶