schrodinger.application.ffbuilder.common module

OPLS context managers.

Copyright Schrodinger LLC, All Rights Reserved.

schrodinger.application.ffbuilder.common.mmffld_environment()

A context manager for loading the mmffld environment.

schrodinger.application.ffbuilder.common.opls_force_field(version=16, bend_conj_amines=0, no_cm1a_bcc=0, charges_from_ct=0)

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

Parameters:
  • version (OPLSVersion) – OPLS version number
  • bend_conj_amines (int) – bend conjungated amine
  • no_cm1a_bcc (int) – don’t use cm1a_bcc for OPLS version 16
  • charges_from_ct (int) – obtain charges from ct
schrodinger.application.ffbuilder.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: