Dear Gromacs user, I was having a question on when need to use jacobian coorection of -2KTln(r) ( gromacs manual chapter 6) term when calculating PMF. I understand for a 3-dimensional radial coordinate like distance between two groups, this term need to taken care of. But, if the PMF is computed along Radius of gyration which is an internal coordinate, I was wondering whether this jacobian correction still needs to be subtracted. Any help in sorting out this confusion will be appreciated. Sanku -- 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
