openff-interchange documentation

openff-interchange

GROMACSSettles

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

Bases: DefaultModel

A settles-style constraint for water.

Fields

• first_atom (pydantic.types.PositiveInt)

• hydrogen_hydrogen_distance (openff.models.types.FloatQuantity)

• oxygen_hydrogen_distance (openff.models.types.FloatQuantity)

field first_atom: pydantic.types.PositiveInt [Required]

The GROMACS index of the first atom in the water.

Constraints

• exclusiveMinimum = 0

field oxygen_hydrogen_distance: openff.models.types.FloatQuantity [Required]

The fixed distance between the oxygen and hydrogen.

field hydrogen_hydrogen_distance: openff.models.types.FloatQuantity [Required]

The fixed distance between the oxygen and hydrogen.