If I am geting -ve value if z in g_wham then zero is my initial distance or reference distance. Nilesh
On Sat, December 11, 2010 9:43 pm, Justin A. Lemkul wrote: > > > Nilesh Dhumal wrote: > >> Hello, >> I trying to run umbrella sampling simulation for system. >> >> >> After running g_wham command I am geting some negative value of z along >> x axis. >> >> g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kcal >> >> Can any one tell why I am geting -ve value or what is the significance >> of this. >> > > That means the coordinate of your pull group is less than that of your > reference group along the reaction coordinate. The reason for that > depends on how you constructed your pull and reference groups and how you > carried out the umbrella sampling. > > -Justin > > >> Nilesh >> >> >> >> >> > > -- > ======================================== > > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > > ======================================== > -- > 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 > > > -- 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
