schrodinger.forcefield.common module

OPLS context managers.

Copyright Schrodinger LLC, All Rights Reserved.

class schrodinger.forcefield.common.LoadPath

Bases: enum.Enum

An enumeration.

DEFAULT = 1
MMSHARE = 2
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, bend_conj_amines=False, no_cm1a_bcc=False, charges_from_ct=False, source=<LoadPath.DEFAULT: 1>)

A context manager for creating a force field handle.

Parameters:
  • version (OPLSVersion) – OPLS version number
  • bend_conj_amines (bool) – bend conjungated amine
  • no_cm1a_bcc (bool) – don’t use cm1a_bcc for OPLS version 16
  • charges_from_ct (bool) – obtain charges from ct
  • source – enum to decide if default ffld loading, or from install only
Type:

LoadPath

schrodinger.forcefield.common.opls_force_field_from_mmshare(*args, **kwargs)
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:
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.