Dear GROMACS users, I want to use the geometric mean of both sigma (sigma i sigmaj)and epsilon(epsilon i epsilon j) as a combination rule in my simulation. According to the combination rules in the manual, the combination 3 incorporates Vii=sigma and Wii= epsilon along with geometric mean of Ci(6) Cj(6) and Ci(12)Cj(12) terms. So can I use combination 3 in the [defaults] section of the forcefield.itp ? If not, how do I achieve this particular combination?
Thanking you, Yours sincerely, Apramita -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
