espressopp.integrator.LangevinThermostatOnGroup

Thermalize particles in the ParticleGroup only.

espressopp.integrator.LangevinThermostatOnGroup(system, particle_group)

Parameters:

• system (espressopp.System) – The system object.
• particle_group (espressopp.ParticleGroup) – The particle group.

Example

>>> pg = espressopp.ParticleGroup(system.storage)
>>> for pid in range(10):
>>>     pg.add(pid)
>>> thermostat = espressopp.integrator.LangevinThermostatOnGroup(system, pg)
>>> thermostat.temperature = 1.0
>>> thermostat.gamma = 1.0
>>> integrator.addExtension(thermostat)