Dear GROMACS experts: I'd like to use a modified Lennard-Jones potential (smoothly truncated at only the repulsive part) in the following.
V(r) = 4*epsilon*{ (sigma/r)^(12) - (sigma/r)^6 - (1/4) } for r <= 2^(1/6)*sigma = 0 for r > 2^(1/6)*sigma Which routine should I change to realize this LJ potential modification without any side effects. I'd like to use this in some coarse-grained simulations. Sorry if this is a FAQ. Thank you for advance. Makoto Yoneya, Dr. AIST, Tsukuba JAPAN http://staff.aist.go.jp/makoto-yoneya/ -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists