openff-interchange documentation

openff-interchange

GROMACSMolecule

pydantic model openff.interchange.interop.gromacs.models.models.GROMACSMolecule

Bases: DefaultModel

Base class for GROMACS molecules.

Fields

• angles (list[openff.interchange.interop.gromacs.models.models.GROMACSAngle])

• atoms (list[openff.interchange.interop.gromacs.models.models.GROMACSAtom])

• bonds (list[openff.interchange.interop.gromacs.models.models.GROMACSBond])

• dihedrals (list[openff.interchange.interop.gromacs.models.models.GROMACSDihedral])

• exclusions (list[openff.interchange.interop.gromacs.models.models.GROMACSExclusion])

• name (str)

• nrexcl (int)

• pairs (list[openff.interchange.interop.gromacs.models.models.GROMACSPair])

• settles (list[openff.interchange.interop.gromacs.models.models.GROMACSSettles])

• virtual_sites (list[openff.interchange.interop.gromacs.models.models.GROMACSVirtualSite])

field name: str [Required]

field nrexcl: int = 3

The farthest neighbor distance whose interactions should be excluded.

Constraints

• const = 3

field atoms: list[GROMACSAtom] = []

The atoms in this molecule.

field pairs: list[GROMACSPair] = []

The pairs in this molecule.

field settles: list[GROMACSSettles] = []

The settles in this molecule.

field bonds: list[GROMACSBond] = []

The bonds in this molecule.

field angles: list[GROMACSAngle] = []

The angles in this molecule.

field dihedrals: list[GROMACSDihedral] = []

The dihedrals in this molecule.

field virtual_sites: list[GROMACSVirtualSite] = []

The virtual sites in this molecule.

field exclusions: list[GROMACSExclusion] = []

The exclusions in this molecule.