openff.recharge.grids.LatticeGridSettings

model openff.recharge.grids.LatticeGridSettings[source]

Bases: BaseModel

A class which encodes the settings to use when generating a lattice type grid.

Fields

  • inner_vdw_scale (pydantic.types.PositiveFloat)

  • outer_vdw_scale (pydantic.types.PositiveFloat)

  • spacing (pydantic.types.PositiveFloat)

  • type (Literal['fcc'])

field type: Literal['fcc'] = 'fcc'

The type of grid to generate.

field spacing: pydantic.types.PositiveFloat = 0.5

The grid spacing in units of angstroms.

Constraints

  • exclusiveMinimum = 0

field inner_vdw_scale: pydantic.types.PositiveFloat = 1.4

A scalar which defines the inner radius of the shell around the molecule to retain grid points within.

Constraints

  • exclusiveMinimum = 0

field outer_vdw_scale: pydantic.types.PositiveFloat = 2.0

A scalar which defines the outer radius of the shell around the molecule to retain grid points within.

Constraints

  • exclusiveMinimum = 0

property spacing_quantity: pint.util.Quantity