schrodinger.application.ffbuilder.common module¶
OPLS context managers.
Copyright Schrodinger LLC, All Rights Reserved.
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schrodinger.application.ffbuilder.common.
mmffld_environment
()¶ A context manager for loading the mmffld environment.
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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
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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: - handle (int) – mmffld handle
- st (structure.Structure) – structure to assign atom types