Ok thanks, sounds interesting but I think I need some more details about how to run with L-J and Buckingham at the same time even though I have read the manual.
On a side note, it seems sigeps can only convert from L-J to Buckingham not the other way around. In addition, the fit of the two potentials does not seem to be very good except in the tail of the functions. Shouldn't the minima be prioritized? Regards Matteus Lindgren > Matteus Lindgren, graduate student > Department of Chemistry, Umee University > SE-901 87 Umee, Sweden > Phone: +46 (0)90-7865368 -- gmx-users mailing list [email protected] http://lists.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
