Hi all, I am running a umbrella sampling simulation. Pulling a lysine residue near to inhibitor inside a protein. So that I used pull code in 3 dimension (pull_dim = Y Y Y ). Therefore I got 3 coordinates (dx, dy, dz) in the pullx-file.xvg. Now I need to run g_wham to calculated the PMF.
How the WHAM would be working here? How to work with all those 3 coordinates to calculate the Free energy of pulling? I would be very happy if somebody help me on this regard. thank you in advanced. -- Susanta Haldar Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic. -- 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 [email protected].
