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(opls_file_or_dir: str, output_file: str = '')

  1. Given a directory, Upgrade the custom opls archive within for the current version.

  2. Given input and output filenames, upgrade the input archive by creating an output archive and by carrying over any previous compatible parameters with the current version. The input and output filenames can be arbitrary.

Parameters

  • opls_file_or_dir – path to the input .opls file or its parent directory

  • output_file – path to the output .opls file, set to empty by default when opls_file_or_dir is a directory

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)