schrodinger.forcefield.common module¶
OPLS context managers.
Copyright Schrodinger LLC, All Rights Reserved.
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exception
schrodinger.forcefield.common.
AtomTypingFailure
(msg='')¶ Bases:
schrodinger.infra.mmcheck.MmException
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__init__
(msg='')¶ Initialize with the wrapped function, arguments used, and the return code.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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schrodinger.forcefield.common.
mmffld_environment
()¶ A context manager for loading the mmffld environment.
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schrodinger.forcefield.common.
opls_force_field
(version=16, **kwargs)¶ A context manager for creating a force field handle, using default precedence for loading ffld datafiles.
Parameters: version (OPLSVersion) – OPLS version number
A context manager for creating a force field handle, in which the instantiation loads only standard ffld datafiles installed in mmshare.
Parameters: version (OPLSVersion) – OPLS version number
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schrodinger.forcefield.common.
opls_force_field_user
(user_uttdat_path, **kwargs)¶ A context manager for creating a force field handle, in which the instantiation loads a specified UTT datafile, and using default precedence to find all other datafiles.
OPLSVersion::F16 only.
Parameters: user_uttdat_path (str) – path to user-specified UTT datafile
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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: - handle (MMFfldHandle or int) – mmffld handle
- st (structure.Structure) – structure to assign atom types
Raises: AtomTypingFailure – if mmffld_enterMol() fails
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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.