Hi there, I'm working on fitting some force field parameters to a batch of ab-initio single-point force calculations, and the fit still needs improvement. I'm thinking of including an angle-angle cross term in my custom force field, but so far I haven't found that GROMACS can implement this. I think that five atom labels and three parameters are needed to describe such an interaction; can GROMACS do this right now? Thanks.
- Lee-Ping Wang _______________________________________________ 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
