meld.remd.reseed

class meld.remd.reseed.NullReseeder

Dummy reseeder that does nothing.

class meld.remd.reseed.Reseeder(interval, candidate_frames)

Reseed replicas from previous states.

This class implements a reseeder that will periodically reseed all replicas with structures from the past history of the lowest replica.

Parameters:

• interval – number of timesteps between reseeding
• candidate_frames – consider this many frames previous to the current frame for reseeding

reseed(step, current_states, store)

Perform the reseeding.

Parameters:

• step – the current timestep
• current_states – a list of the current replica states to be modified
• store – a DataStore object to get historical structures from