[MMTK] Nose-Hoover chain thermostat

Konrad Hinsen hinsen at cnrs-orleans.fr
Thu Mar 15 07:36:33 UTC 2007


On 14.03.2007, at 22:04, Yoonjung Huh wrote:

> I am wondering if anyone has included Nose-Hoover chain thermostat in
> MMTK.  I have been trying to do that, first by creating a new
> thermostat that does exactly the same as the existing
> NoseThermostat.  I have been modifying MMTK/Environment.py and Src/
> MMTK_dynamics.c to make a copy of NoseThermostat, but I am having
> some troubles...  Any suggestions will be really appreciated!!

Sorry, this is a bit too vague to comment on - what are your troubles?

The only hint I can give from what you write is that you also need to  
look at MMTK/Dynamics.py, just search for "thermostat". In fact, you  
can consider MMTK_dynamics.c the C part of MMTK/Dynamics.py; the two  
modules very much depend on each other.

Konrad.
--
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
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