MDConfig

pydantic model openff.interchange.components.mdconfig.MDConfig[source]

Bases: DefaultModel

A partial superset of runtime configurations for MD engines.

Fields
field periodic: bool = True

Whether or not the system is periodic.

field constraints: str = 'none'

The type of constraints to be used in the simulation.

field vdw_method: Literal['cutoff', 'pme', 'no-cutoff'] = 'cutoff'

The method used to calculate the vdW interactions.

field vdw_cutoff: openff.models.types.FloatQuantity = <Quantity(9.0, 'angstrom')>

The distance at which pairwise interactions are truncated

field mixing_rule: str = 'lorentz-berthelot'

The mixing rule (combination rule, combining rule) used in computing pairwise vdW interactions

field switching_function: bool = False

Whether or not to use a switching function for the vdw interactions

field switching_distance: openff.models.types.FloatQuantity = <Quantity(0.0, 'angstrom')>

The distance at which the switching function is applied

field coul_method: str = None

The method used to compute pairwise electrostatic interactions

field coul_cutoff: openff.models.types.FloatQuantity = <Quantity(9.0, 'angstrom')>

The distance at which electrostatic interactions are truncated or transition from short- to long-range.

classmethod from_interchange(interchange: Interchange) MDConfig[source]

Generate a MDConfig object from an Interchange object.

apply(interchange: Interchange)[source]

Attempt to apply these settings to an Interchange object.

write_mdp_file(mdp_file: str = 'auto_generated.mdp') None[source]

Write a GROMACS .mdp file for running single-point energies.

write_lammps_input(input_file: str = 'run.in') None[source]

Write a LAMMPS input file for running single-point energies.

write_sander_input_file(input_file: str = 'run.in') None[source]

Write a Sander input file for running single-point energies.