schrodinger.forcefield.common module

OPLS context managers.

Copyright Schrodinger LLC, All Rights Reserved.

exception schrodinger.forcefield.common.AtomTypingFailure(msg='')

Bases: MmException

__init__(msg='')

Initialize with the wrapped function, arguments used, and the return code.

schrodinger.forcefield.common.mmffld_environment()

A context manager for loading the mmffld environment.

schrodinger.forcefield.common.opls_force_field(ffld_options: Optional[ForceFieldOptions] = None, **kwargs) → int

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

Parameters:

  • ffld_options – options that affect ffld params

  • kwargs – Allows passing ForceFieldOptions keywords seaparately to the function. See keywords in ForceFieldOptions for available options.

Returns:

mmffld handle

schrodinger.forcefield.common.set_mmffld_option(mmffld_handle: int, mm_option_enum: int, typed_value: Union[int, float, str, bool])

Assign MMFfld value for a given handle and value.

Parameters:

  • mmffld_handle – force field handle number

  • mm_option_enum – enumerated name of MMFfld option for a parameter

  • typed_value – parameter value with explicit type setting

schrodinger.forcefield.common.assign_force_field(mmffld_handle: MMFfldHandle, st: Structure, apply_mmlewis: bool = True)

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 – mmffld handle

  • st – structure to assign atom types

  • apply_mmlewis – whether to apply mmlewis to the incoming structure

Raises:

AtomTypingFailure – if mmffld_enterMol() fails

schrodinger.forcefield.common.generate_partial_charges(st: Structure, version: OPLSVersion = 16)

Generates partial charges for a given structure. Results will be stored in the PARTIAL_CHARGE_PROP atom-level property.

Parameters:

st – Structure for which partial charges are generated.