[gmx-users] (no subject)

Bert de Groot bgroot at gwdg.de
Fri Feb 22 16:05:25 CET 2002

Nguyen Hoang Phuong wrote:

> if( tau_t = 0.1)  -->  I get the temperature shifted about +10K
> if( tau_t = 0.01) --> I get the right temperature

in a peptide/solvent system, one usually couples the peptide and the
solvent separately to a temperature bath, to prevent a temperature
difference between the two. Did you couple separately? If not, then
this is the first thing I would try. A tau_t of 0.01 is rather small
and should be avoided if possible.


Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de

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