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[ESPResSo-devel] [bug #33407] Inertial tensor missing in thermostat
From: |
Rudolf Weeber |
Subject: |
[ESPResSo-devel] [bug #33407] Inertial tensor missing in thermostat |
Date: |
Thu, 26 May 2011 14:13:56 +0000 |
User-agent: |
Links (2.1pre30; Linux 2.6.27.56-0.1-default x86_64; 100x28) |
URL:
<http://savannah.nongnu.org/bugs/?33407>
Summary: Inertial tensor missing in thermostat
Project: ESPResSo
Submitted by: rudolfweeber
Submitted on: Thu 26 May 2011 04:13:54 PM CEST
Category: Simulation core
Severity: 4 - Important
Status: In Progress
Assigned to: rudolfweeber
Open/Closed: Open
Discussion Lock: Any
Release: None
Fixed Release: None
_______________________________________________________
Details:
This bug only affects simulations with the ROTATIONAL_INERTIA feature turned
on (off by default).
In the rotational thermostat, a prefactor is missing. Therefore, rotational
degrees of freedom do not contain 1/2 kT if the respective component of the
inertial tensor is not unity.
A fix including test case is available in my git repo.
_______________________________________________________
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