hi dear Gromacs User, i was wondering if you could help me with something, I made a set of Umbrella sampling simulation of a Drug passing through a POPC membrane, i use Gromacs 5.0 rc1, i use the geometry direction , when i use
g_wham -it tpr-files.dat -if pullf-files.dat -unit kCal -ac -bs-method hist -nBootstrap 50 i get a PMF when the first umbrella simulation the energy is set to 0, and continuing decreasing, i read that for membranes it is important to use -sym, but when i use it, my PMF dont start with 0 energy? is this a bug? or what could be my mistake? this -sym should always be use for membranes? should be used for ion channels too? or it is due to the pull-geometry? thank you in advance Andrés -- 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.
