GROMACSMolecule
- pydantic model openff.interchange.interop.gromacs.models.models.GROMACSMolecule[source]
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])
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.