The factor depends on the choice of your reaction coordinate, and since g_wham doesn't care about it - it's not included.
It accounts for the change in volume when going from cartesian to general coordinates and can be computed as -k_B * T * (d ln ( | J |) / d_lambda), where lambda is the function of atomic coordinates and | J | the determinant of the Jacobian matrix. (C. Chipot and A. Pohorille, editors. Free Energy Calculations: Theory and Applications in Chemistry and Biology. Springer Series in Chemical Physics (Springer), 2007.) Best wishes Martin -- 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
