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From: | Koen Nickmans |
Subject: | Re: [ESPResSo-users] Langevin vs. Berendsen thermostat |
Date: | Fri, 26 Apr 2013 11:34:18 +0200 |
On 04/26/2013 11:09 AM, Koen Nickmans wrote:Dear Koen,
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.
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,
Ulf
--
Dr. Ulf D. Schiller Building 04.16, Room 3006
Institute of Complex Systems (ICS-2) Phone: +49 2461 61-6144
Forschungszentrum Jülich, Germany Fax: +49 2461 61-3180
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