meld.remd.master_runner¶

class meld.remd.master_runner.MasterReplicaExchangeRunner(n_replicas, max_steps, ladder, adaptor, ramp_steps=None)[source]¶

Class to coordinate running of replica exchange

This class doesn’t really know much about the calculation that is happening, but it’s the glue that holds everything together.

Parameters:	n_replicas – number of replicas max_steps – maximum number of steps to run ladder – Ladder object to handle exchanges adaptor – Adaptor object to handle alphas adaptation ramp_steps – integer number of steps to ramp up force constants at start of simulation

run(communicator, system_runner, store)[source]¶

Run replica exchange until finished

Parameters:	communicator – A communicator object to talk with slaves system_runner – a ReplicaRunner object to run the simulations store – a Store object to handle storing data to disk