>---------------------------------------------------------------------- > >Message: 1 >Date: Wed, 20 Mar 2013 12:55:45 +0100 >From: Thomas Schlesier <schl...@uni-mainz.de> >Subject: [gmx-users] Umbrella sampling with large pulling distance > (larger than half of the box size) >To: <gmx-users@gromacs.org> >Message-ID: <5149a3c1.2000...@uni-mainz.de> >Content-Type: text/plain; charset="ISO-8859-1"; format=flowed > >Look for >pull_geometry = direction_periodic >This should solve the problem. > >Greetings >Thomas
Thanks very much for your reply. However, I want to use Umbrella sampling to get the potential of mean force curve with g_wham. As I know, pull_geometry = direction cannot do that, so as direction_periodic? > > >Am 20.03.2013 12:00, schrieb gmx-users-requ...@gromacs.org: > Dear all, > > I want to use Umbrella sampling method to calculate the potential of > mean force. Unfortunately, the distance of my two groups is very large > (about 10nm, larger than the half of simulation box size 16nm). > Without increasing the box size (too large!!), is there any ideas to > solve this problem? > > In another way, is it possible to modify the pulling code (pull.c) to > force the umbrella sampling method only calculate the distance of the > groups in the box but not the periodic image? > > > >------------------------------ -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
