[gmx-users] (no subject)

[Bert de Groot]

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.

Bert

____________________________________________________________________________
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
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________