espressopp.integrator.LangevinThermostat

Langevin Thermostat

Example:

>>> langevin = espressopp.integrator.LangevinThermostat(system)
>>> # set up the thermostat
>>> langevin.gamma = gamma
>>> # set friction coefficient gamma
>>> langevin.temperature = temp
>>> # set temperature
>>> langevin.adress = True
>>> # set adress (default is False)
>>> integrator.addExtension(langevin)
>>> # add extensions to a previously defined integrator

espressopp.integrator.LangevinThermostat(system)

Parameters:system (shared_ptr<System>) – system object

espressopp.integrator.LangevinThermostat.addExclusions(pidlist)

Parameters:pidlist (list of ints) – list of particle ids to be excluded from thermostating. In adaptive (AdResS) simulations, add ids of atomistic particles to be excluded (thermostats acts in this case on atomistic level). For normal simulations, add normal or coarse-grained particle ids.