openff-interchange documentation

openff-interchange

GROMACSAtom

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

Bases: DefaultModel

Base class for GROMACS atoms.

Fields

• atom_type (str)

• charge (pint.Quantity)

• charge_group_number (pydantic.types.PositiveInt)

• index (pydantic.types.PositiveInt)

• mass (pint.Quantity)

• name (str)

• residue_index (pydantic.types.PositiveInt)

• residue_name (str)

field index: pydantic.types.PositiveInt [Required]

Constraints

• exclusiveMinimum = 0

field name: str [Required]

field atom_type: str [Required]

field residue_index: pydantic.types.PositiveInt [Required]

Constraints

• exclusiveMinimum = 0

field residue_name: str [Required]

field charge_group_number: pydantic.types.PositiveInt [Required]

Constraints

• exclusiveMinimum = 0

field charge: pint.Quantity [Required]

field mass: pint.Quantity [Required]