Tools for representing and operating on chemical environments
openff.toolkit.typing.chemistry
ChemicalEnvironment
Engines for applying parameters to chemical systems
A reference implementation of the SMIRNOFF specification for parameterizing biomolecular systems
The ForceField class is a primary part of the top-level toolkit API. ForceField objects are initialized from SMIRNOFF data sources (e.g. an OFFXML file). For a basic example of OpenMM System creation using a ForceField, see examples/SMIRNOFF_simulation.
openff.toolkit.typing.engines.smirnoff
ForceField get_available_force_fields
ParameterType objects are representations of individual SMIRKS-based SMIRNOFF parameters. These are usually initialized during ForceField creation, and can be inspected and modified by users via the Python API. For more information, see examples/forcefield_modification.
openff.toolkit.typing.engines.smirnoff
ParameterType ConstraintType BondType AngleType ProperTorsionType ImproperTorsionType vdWType LibraryChargeType GBSAType ChargeIncrementType VirtualSiteType
Each ForceField primarily consists of several ParameterHandler objects, which each contain the machinery to add one energy component to an OpenMM System. During System creation, each ParameterHandler registered to a ForceField has its assign_parameters() function called.
openff.toolkit.typing.engines.smirnoff.parameters
ParameterList ParameterHandler ConstraintHandler BondHandler AngleHandler ProperTorsionHandler ImproperTorsionHandler vdWHandler ElectrostaticsHandler LibraryChargeHandler ToolkitAM1BCCHandler GBSAHandler ChargeIncrementModelHandler VirtualSiteHandler
ParameterIOHandler objects handle reading and writing of serialzied SMIRNOFF data sources.
openff.toolkit.typing.engines.smirnoff.io
ParameterIOHandler XMLParameterIOHandler
ParameterAttribute and IndexedParameterAttribute provide a standard backend for ParameterHandler and Parameter attributes, while also enforcing validation of types and units.
openff.toolkit.typing.engines.smirnoff.parameters
ParameterAttribute IndexedParameterAttribute MappedParameterAttribute IndexedMappedParameterAttribute