Hello Have you tried different pressure coupling type? Maybe a semi-isotropic one will solve the problem if you chose z-axis as your pulling vector direction.
Best regards Riotto Sent from my Samsung Galaxy smartphone. -------- Original message -------- From: Shrinath Kumar <shrinath.ku...@ucdconnect.ie> Date: 28/1/18 12:53 am (GMT+10:00) To: gmx-us...@gromacs.org Subject: [gmx-users] Umbrella sampling - Pull distance is larger than 0.49 times box size error Hi, I'm doing umbrella sampling and running into the above error. I can't really increase the box size as that would make the system too big nor can I use pull-geometry = direction-periodic as I need to use NPT. But I'm confused on why I get this error in the first place because my periodic box is a cuboid and the pulling distance is less than 0.5*box size in each dimension. So the pulling vector should be uniquely determined and there should be no discontinuities. To solve this I tried having 3 pull coordinates each acting on a separate dimension. This solves the grompp error. But would this produce the same results as having 1 pull coordinate acting on all 3 dimensions? Or is there any better workaround for this? Thanks, Shrinath -- 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. -- 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.
