pysimm.apps.equilibrate

Module Contents

Functions

equil(s, **kwargs)

pysimm.apps.equilibrate.equil

Attributes

rappture
rappture

pysimm.apps.equilibrate.rappture = True

pysimm.apps.equilibrate.rappture = False

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

pysimm.apps.equilibrate.equil

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