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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.
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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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- [ESPResSo-devel] [bug #45349] Inconsistent 'friction' in Langevin Thermostat,
Joost de Graaf <=