schrodinger.forcefield.common module

OPLS context managers.

Copyright Schrodinger LLC, All Rights Reserved.

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)

A context manager for creating a force field handle loading parameters.

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
schrodinger.forcefield.common.opls_force_field_from_mmshare(version=16)

A context manager for creating a force field handle which loads parameters explicitly from the mmshare installation only.

Parameters:version (OPLSVersion) – OPLS version number
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: