openff-interchange documentation

openff-interchange

BuckinghamvdWCollection

pydantic model openff.interchange.components.nonbonded.BuckinghamvdWCollection

Bases: Collection

Handler storing Buckingham-style vdW potentials.

Fields

• cutoff (float)

• expression (Literal['a*exp(-b*r)-c*r**-6'])

• method (str)

• mixing_rule (Literal['buckingham'])

• scale_12 (float)

• scale_13 (float)

• scale_14 (float)

• scale_15 (float)

• type (Literal['Buckingham-6'])

field type: Literal['Buckingham-6'] = 'Buckingham-6'

field expression: Literal['a*exp(-b*r)-c*r**-6'] = 'a*exp(-b*r)-c*r**-6'

field mixing_rule: Literal['buckingham'] = 'buckingham'

field method: str = 'cutoff'

field cutoff: float = 9.0

field scale_12: float = 0.0

field scale_13: float = 0.0

field scale_14: float = 0.5

field scale_15: float = 1.0