Re: [gmx-users] Simulation at unrealistic temperatures
Maybe the system is exploding? Have you looked at the movie? And I agree with you that it might be unrealistic to do simulation at 600K using a force-field which was parametrized at 300K. Omer. On Thu, Nov 26, 2009 at 05:56, Neha Bharat Gajaria n.gandh...@gmail.comwrote: 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. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] Simulation at unrealistic temperatures
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 --- -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Simulation at unrealistic temperatures
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 aneal.mdp Description: Binary data md.mdp Description: Binary data -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
