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Re: [ESPResSo-users] Langevin vs. Berendsen thermostat

From: Ulf Schiller
Subject: Re: [ESPResSo-users] Langevin vs. Berendsen thermostat
Date: Fri, 26 Apr 2013 11:19:42 +0200
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On 04/26/2013 11:09 AM, Koen Nickmans wrote:
Dear all,

I'm sorry this is not so much Espresso related, but would somebody be so
kind as to point a master student in the right direction as to what the
difference is between the Langevin and Berendsen thermostats, if there
is one? The Espresso user guide lists a Berendsen paper as a reference
to the Langevin thermostat, hence my confusion.

Dear Koen,

The Berendsen thermostat is a global thermostat that rescales the velocities to match the temperature of the heat bath. While it thermalizes the system efficiently, it does not strictly generate a canonical ensembles. Therefore, it is often used to equilibrate a system.

The Langevin thermostat is a local thermostat that couples each particle independently to the bath. It consists of a frictional contribution and a random contribution and by means of the fluctuation-dissipation relation a correct canonical ensemble is generated. However, it does not include hydrodynamic correlations between particles.

Hope this helps,

Dr. Ulf D. Schiller                        Building 04.16, Room 3006
Institute of Complex Systems (ICS-2)       Phone:   +49 2461 61-6144
Forschungszentrum J├╝lich, Germany          Fax:     +49 2461 61-3180

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