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(interchange: Interchange, input_file: str = 'run.in') None [source]
Write a LAMMPS input file for running single-point energies.