smirnoff

Models and utilities for processing SMIRNOFF data.

Classes

SMIRNOFFAngleHandler

Handler storing angle potentials as produced by a SMIRNOFF force field.

SMIRNOFFBondHandler

Handler storing bond potentials as produced by a SMIRNOFF force field.

SMIRNOFFConstraintHandler

Handler storing constraint potentials as produced by a SMIRNOFF force field.

SMIRNOFFElectrostaticsHandler

A handler which stores any electrostatic parameters applied to a topology.

SMIRNOFFImproperTorsionHandler

Handler storing improper torsions potentials as produced by a SMIRNOFF force field.

SMIRNOFFPotentialHandler

Base class for handlers storing potentials produced by SMIRNOFF force fields.

SMIRNOFFProperTorsionHandler

Handler storing proper torsions potentials as produced by a SMIRNOFF force field.

SMIRNOFFVirtualSiteHandler

A handler which stores the information necessary to construct virtual sites (virtual particles).

SMIRNOFF_POTENTIAL_HANDLERS

Built-in mutable sequence.

SMIRNOFFvdWHandler

Handler storing vdW potentials as produced by a SMIRNOFF force field.

T

alias of TypeVar('T', bound=SMIRNOFFPotentialHandler)

TP

alias of TypeVar('TP', bound=PotentialHandler)

TYPE_CHECKING

bool(x) -> bool

Functions

library_charge_from_molecule

Given an OpenFF Molecule with charges, generate a corresponding LibraryChargeType.

`SMIRNOFFAngleHandler`	Handler storing angle potentials as produced by a SMIRNOFF force field.
`SMIRNOFFBondHandler`	Handler storing bond potentials as produced by a SMIRNOFF force field.
`SMIRNOFFConstraintHandler`	Handler storing constraint potentials as produced by a SMIRNOFF force field.
`SMIRNOFFElectrostaticsHandler`	A handler which stores any electrostatic parameters applied to a topology.
`SMIRNOFFImproperTorsionHandler`	Handler storing improper torsions potentials as produced by a SMIRNOFF force field.
`SMIRNOFFPotentialHandler`	Base class for handlers storing potentials produced by SMIRNOFF force fields.
`SMIRNOFFProperTorsionHandler`	Handler storing proper torsions potentials as produced by a SMIRNOFF force field.
`SMIRNOFFVirtualSiteHandler`	A handler which stores the information necessary to construct virtual sites (virtual particles).
`SMIRNOFF_POTENTIAL_HANDLERS`	Built-in mutable sequence.
`SMIRNOFFvdWHandler`	Handler storing vdW potentials as produced by a SMIRNOFF force field.
`T`	alias of TypeVar('T', bound=`SMIRNOFFPotentialHandler`)
`TP`	alias of TypeVar('TP', bound=`PotentialHandler`)
`TYPE_CHECKING`	bool(x) -> bool