이선주 wrote: > Dear Gromacs people > > I am trying to use different combination rules for LJ interaction of > certain pair of atoms. > For that I was testing if the two different combination rule resulted in > the same potential energy. > However, the potential energy calculated by combining C(12) and C(6) and > that by combining sigma and epsilon was different. > Is it normal or might I have made mistake?
use gmxdump -s to check the parameters in your tpr file. these are the ones mdrun uses. > > Thanks in advance > Sunjoo > > ------------------------------------------------------------------------ > e벗 사귀기, 쪽지 보내기, 가젯 즐기기를 통해 전세계 친구들을 만나세요! 나 > 의 글로벌 인맥, Windows Live Space! <http://www.spaces.live.com > > > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- David van der Spoel, Ph.D. Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se _______________________________________________ gmx-users mailing list [email protected] http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
