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?
You certainly did if you combined the same pair of numbers with the two different rules. Mark _______________________________________________ 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
