[gmx-users] Simulation at unrealistic temperatures

Jochen Hub jochen at xray.bmc.uu.se
Thu Nov 26 18:58:01 CET 2009

Possibly your water is boiling? YOu could try with NVT.

Neha Bharat Gajaria wrote:
> Dear List,
> I m trying to run an NPT simulation at 600K which looks unrealistic. I 
> m running minimization followed by anealing and then NPT simulation 
> (mdp files are attached). The job keeps running but after 162 ps, the 
> CPU usage gradually decreases to 26% without any further output. Your 
> help is very much appreciated.
> Regards,
> Neha Gandhi Gajaria,
> School of Biomedical Sciences,
> Curtin University of Technology,
> GPO Box U1987 Perth,
> Western Australia 6845

Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755

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