openff-interchange documentation

openff-interchange

models

Classes used to represent GROMACS state.

Classes

GROMACSAngle	A GROMACS angle.
GROMACSAtom	Base class for GROMACS atoms.
GROMACSAtomType	Base class for GROMACS atom types.
GROMACSBond	A GROMACS bond.
GROMACSDihedral	A GROMACS dihedral.
GROMACSExclusion	An Exclusion between an atom and other(s).
GROMACSMolecule	Base class for GROMACS molecules.
GROMACSPair	A GROMACS pair.
GROMACSSettles	A settles-style constraint for water.
GROMACSSystem	A GROMACS system.
GROMACSVirtualSite	Base class for storing GROMACS virtual sites.
GROMACSVirtualSite2	GROMACS virtual site type 2.
GROMACSVirtualSite3	GROMACS virtual site type 3.
GROMACSVirtualSite3fad	GROMACS virtual site type 3fad.
GROMACSVirtualSite3fd	GROMACS virtual site type 3fd.
GROMACSVirtualSite3out	GROMACS virtual site type 3out.
GROMACSVirtualSite4fdn	GROMACS virtual site type 4fdn.
LennardJonesAtomType	A Lennard-Jones atom type.
PeriodicImproperDihedral	A type 4 dihedral in GROMACS.
PeriodicProperDihedral	A type 1 dihedral in GROMACS.
RyckaertBellemansDihedral	A type 3 dihedral in GROMACS.