openff-interchange documentation

openff-interchange

GROMACSAngle

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

Bases: DefaultModel

A GROMACS angle.

Fields

• angle (pint.Quantity)

• atom1 (pydantic.types.PositiveInt)

• atom2 (pydantic.types.PositiveInt)

• atom3 (pydantic.types.PositiveInt)

• k (pint.Quantity)

field atom1: pydantic.types.PositiveInt [Required]

The GROMACS index of the first atom in the angle.

Constraints

• exclusiveMinimum = 0

field atom2: pydantic.types.PositiveInt [Required]

The GROMACS index of the second atom in the angle.

Constraints

• exclusiveMinimum = 0

field atom3: pydantic.types.PositiveInt [Required]

The GROMACS index of the third atom in the angle.

Constraints

• exclusiveMinimum = 0

field angle: pint.Quantity [Required]

field k: pint.Quantity [Required]