nanover.omni.ase_omm module

class nanover.omni.ase_omm.ASEOpenMMSimulation(name: str | None = None)

Bases: ASESimulation

A wrapper for ASE OpenMM simulations so they can be run inside the OmniRunner with some preset default dynamics.

classmethod from_simulation(simulation: Simulation, *, name: str | None = None)

Construct this from an existing ASE OpenMM simulation. :param simulation: An existing ASE OpenMM Simulation :param name: An optional name for the simulation instead of default

load()

Load and set up the simulation if it isn’t done already.

nanover.omni.ase_omm.make_default_ase_omm_dynamics(atoms: Atoms)