meld.runner.openmm_runner.OpenMMRunner

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

__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)
`register_gamd_logger`(integrator, simulation)
`run`(state)	rtype `IState`

Attributes