pysimm.apps.equilibrate module

pysimm.apps.equilibrate.equil(s, **kwargs)

Runs a 21-step compression/decompression equilibration algorithm

Parameters:

• s – System object
• tmax – maximum temperature during equilibration
• pmax – maximum pressure during equilibration
• tfinal – desired final temperature of final system
• pfinal – desired final pressure of final system
• np – number of processors to use during equilibration simulations
• p_steps – list of pressures to use during equilibration (must match length of length_list)
• length_list – list of simulation durations to use during equilibration (must match length of p_steps)

Returns:

None