meld.runner.openmm_runner.OpenMMRunner

class meld.runner.openmm_runner.OpenMMRunner(meld_system, options, communicator=None, platform=None)[source]

Bases: meld.interfaces.IRunner

__init__(meld_system, options, communicator=None, platform=None)[source]

Methods

__init__(meld_system, options[, ...])

get_energy(state)

rtype

float

get_group_energies(state)

rtype

ndarray

minimize_then_run(state)

rtype

IState

prepare_for_timestep(state, alpha, timestep)

run(state)

rtype

IState

Attributes