openff-interchange documentation

openff-interchange

GROMACSBond

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

Bases: DefaultModel

A GROMACS bond.

Fields

• atom1 (pydantic.types.PositiveInt)

• atom2 (pydantic.types.PositiveInt)

• function (int)

• k (pint.Quantity)

• length (pint.Quantity)

field atom1: pydantic.types.PositiveInt [Required]

The GROMACS index of the first atom in the bond.

Constraints

• exclusiveMinimum = 0

field atom2: pydantic.types.PositiveInt [Required]

The GROMACS index of the second atom in the bond.

Constraints

• exclusiveMinimum = 0

field function: int = 1

The GROMACS bond function type.

Constraints

• const = 1

field length: pint.Quantity [Required]

field k: pint.Quantity [Required]