Class Desmond

General class used for Desmond workups.

Instance Methods

__init__(self, multisim=False, root=None)

_getKey(self, cfg=None)
Gets the desmond keys from the cfg file

workupMinimize(self, min_cfg)

workupEnergy(self, energy_cfg)
Workup for Desmond's ene files.

workupSimbox(self, simbox_cfg)
Workup for Desmond's simbox.dat file.

_simVol(self, sim_data)

workupAnneal(self, anneal_cfg)
Generalized workup for simulated annealing.

workupReplicaExchange(self, re_cfg)

Method Details

Gets the desmond keys from the cfg file

Workup for Desmond's simbox.dat file. Compares the volume from _simbox.dat to the volume in the ene file for each time step.

Generalized workup for simulated annealing. Uses config.

Parameters: