hi, On Wednesday 10 January 2007 09:45, mahbubeh zarrabi wrote: > Dear all > how can I calculate interaction energy in complex with > gromacs > best wishes
yuo can define energy groups in your mdp file rerun your calculation (mdrun -rerun ...) and than extract them with g_energy. The number of independent energy groups is limited to 256, if you need more you have to patch the source (i have done this some weeks ago, take a look in archive of gmx-dev). greetings, florian > > > > ___________________________________________________________________________ >_________ Need a quick answer? Get one in minutes from people who know. > Ask your question on www.Answers.yahoo.com > _______________________________________________ > 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 -- ------------------------------------------------------------------------------- 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
