get_intermol_defaults
- openff.interchange.components.mdconfig.get_intermol_defaults(periodic: bool = False) MDConfig[source]
Return an MDConfig object that attempts to match settings used in InterMol tests.
- These settings are poor choices for production but can be useful for testing. See also
10.1007/s10822-016-9977-1
- https://github.com/shirtsgroup/InterMol/blob/master/intermol/tests/
/gromacs/grompp_vacuum.mdp /lammps/unit_tests/atom_style-full_vacuum/atom_style-full-data_vacuum.input /amber/min_vacuum.in
- Parameters
periodic (bool, default=False) – Whether to use periodic boundary conditions.
- Returns
config – An MDConfig object with settings that match those used in InterMol tests.
- Return type