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[ESPResSo-devel] [bug #45349] Inconsistent 'friction' in Langevin Thermo


From: Joost de Graaf
Subject: [ESPResSo-devel] [bug #45349] Inconsistent 'friction' in Langevin Thermostat
Date: Thu, 18 Jun 2015 12:30:30 +0000
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:37.0) Gecko/20100101 Firefox/37.0

URL:
  <http://savannah.nongnu.org/bugs/?45349>

                 Summary: Inconsistent 'friction' in Langevin Thermostat
                 Project: ESPResSo
            Submitted by: jdegraaf
            Submitted on: Thu 18 Jun 2015 12:30:26 PM GMT
                Category: Simulation core
                Severity: 4 - Important
                  Status: None
             Assigned to: None
             Open/Closed: Open
         Discussion Lock: Any
                 Release: 3.3.0
           Fixed Release: None

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Details:

The user's guide on the Langevin Thermostat is not consistent with the
behavior of the Langevin Thermostat. The user's guide advertises the
thermostat to take the 'friction' coefficient, but the code assumes that the
relaxation parameter is given. This inconsistency should be addressed and
checked for all thermostats. In particular, features which couple to the
thermostat should be checked for internal consistency (ENGINE, etc.). Proof
that the diffusion coefficient of a particle is mass dependent, if you use the
'friction coefficient' as an actual friction, is attached.



    _______________________________________________________

File Attachments:


-------------------------------------------------------
Date: Thu 18 Jun 2015 12:30:26 PM GMT  Name: MSD.png  Size: 21kB   By:
jdegraaf

<http://savannah.nongnu.org/bugs/download.php?file_id=34254>

    _______________________________________________________

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