Hello, I am using a pull code with geometry=direction-periodic and attempting to use gmx wham to construct the free energy. I believe the pulling code is doing what I would like it to, but as might be expected from direction-periodic, when the pull distance is more than half the box length the distance is written as negative.
Is there some way to have the pull files written with positive (greater than half the box length) distance so that gmx wham will work properly? For example, if the box is 10 nm long, I would like the pull distance to be written as 7 nm, not -3 nm. Or is the best option to simply edit the pullx files? Thanks, Dan -- 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.
