schrodinger.forcefield.common module

OPLS context managers.

Copyright Schrodinger LLC, All Rights Reserved.

exception schrodinger.forcefield.common.AtomTypingFailure(msg='')

Bases: schrodinger.infra.mmcheck.MmException

__init__(msg='')

Initialize with the wrapped function, arguments used, and the return code.

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.forcefield.common.mmffld_environment()

A context manager for loading the mmffld environment.

schrodinger.forcefield.common.opls_force_field(version: pymmlibs.OPLSVersion = 16, user_uttdat_path: Optional[os.PathLike] = None, **kwargs)

A context manager for creating a force field handle, using default precedence for loading ffld datafiles.

Parameters

  • version – OPLS version number

  • user_uttdat_path – path to user-specified UTT datafile. Only

compatible with OPLSVersion.F16 # TODO change param name when FFLD_SINGLE_FILE is removed and when # addressing FFLD-2275

schrodinger.forcefield.common.assign_force_field(mmffld_handle, st, apply_mmlewis=True)

A context manager to runs typing by loading the structure into mmffld. Note: If cm1a is turned on, enterMol calculates charges which is a fairly lengthy operation.

Parameters

  • handle (MMFfldHandle or int) – mmffld handle

  • st (structure.Structure) – structure to assign atom types

  • apply_mmlewis (bool) – whether to apply mmlewis to the incoming structure

Raises

AtomTypingFailure – if mmffld_enterMol() fails

schrodinger.forcefield.common.generate_partial_charges(st, version=16)

Generates partial charges for a given structure. Results will be stored in the PARTIAL_CHARGE_PROP atom-level property.

Parameters

st (structure.Structure) – Structure for which partial charges are generated.