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=16, **kwargs)

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

Parameters:version (OPLSVersion) – OPLS version number
schrodinger.forcefield.common.opls_force_field_from_mmshare(version=16, **kwargs)

A context manager for creating a force field handle, in which the instantiation loads only standard ffld datafiles installed in mmshare.

Parameters:version (OPLSVersion) – OPLS version number
schrodinger.forcefield.common.opls_force_field_user(user_uttdat_path, **kwargs)

A context manager for creating a force field handle, in which the instantiation loads a specified UTT datafile, and using default precedence to find all other datafiles.

OPLSVersion::F16 only.

Parameters:user_uttdat_path (str) – path to user-specified UTT datafile
schrodinger.forcefield.common.assign_force_field(mmffld_handle, st)

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
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.