meld.remd.multiplex_runner

class meld.remd.multiplex_runner.MultiplexReplicaExchangeRunner(n_replicas, max_steps, ladder, adaptor, ramp_steps=None)

Class to coordinate running of replica exchange

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(system_runner, store)

Run replica exchange until finished

Parameters:

• system_runner – a ReplicaRunner object to run the simulations
• store – a Store object to handle storing data to disk