Hello Dear Gromacs users I need to do umbrella sampling on a single atom. Instead of doing "pulling" simulation or umbrella sampling, I put a constraint on the atom and after simulation I got the trajectory of that atom using VMD. The only thing that I should check is that: Is the constraint in Gromacs harmonic potential? If yes, does my idea make sense? I highly appreciate if any of you can help me with this.
Best, Hadi -- 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.
