hi, On Wednesday, 31. January 2007 16:35, Joern Lenz wrote: > dear users, > > i have modelled a system containing a protein plus a DNA and water > molecules. Now I am wondering, if it is possible to use s.th. like g_energy > to plot the fluctuation of energy, temperature, pressure etc. only of the > protein and the DNA and NOT with the water molecules. that is because i > want to compare several simulation runs and their changes in energy, temp > ... . > > Is there any option to do so ? I also have defined lots of index groups for > distinguish between groups in the system.
Yes, it is. After defining groups in your index file you have to add to your mdp file: energygrps = Name_from_your_index_file You also have to add -n index_file.ndx to grompp and mdrun, after your run take a look into your energy file, all information about this should be added there. > > So I would be very happy if you have a solution for my problem, thank you > very much in advance and have a nice evening. > greetings > joern > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php Greetings, Florian -- ------------------------------------------------------------------------------- Florian Haberl Computer-Chemie-Centrum Universitaet Erlangen/ Nuernberg Naegelsbachstr 25 D-91052 Erlangen Telephone: +49(0) − 9131 − 85 26581 Mailto: florian.haberl AT chemie.uni-erlangen.de ------------------------------------------------------------------------------- _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
