openff-interchange documentation

openff-interchange

GROMACSVirtualSite

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

Bases: DefaultModel

Base class for storing GROMACS virtual sites.

Fields

• func (pydantic.types.PositiveInt)

• header_tag (openff.interchange.interop.gromacs.models.models.ConstrainedIntValue)

• name (str)

• orientation_atoms (list[int])

• site (pydantic.types.PositiveInt)

• type (str)

field type: str [Required]

field name: str [Required]

field header_tag: openff.interchange.interop.gromacs.models.models.ConstrainedIntValue [Required]

Constraints

• minimum = 2

field site: pydantic.types.PositiveInt [Required]

Constraints

• exclusiveMinimum = 0

field func: pydantic.types.PositiveInt [Required]

Constraints

• exclusiveMinimum = 0

field orientation_atoms: list[int] [Required]