Hi All I am using COM pulling to pull two molecules together in order to calculate the potential of mean force and the pulling is fine. I am using pull = umbrella for the pulling as I am following the tutorial on the website. If I use pull = constraint does this still pull the molecules together, and if so do you still then need to perform umbrella sampling on the configurations generated? I am a little confused as I don't understand how the molecules pull together if they are constrained.
Many Thanks Gavin -- 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
