How can there be forces for holonomic constraints? Is this described by an equation in the manual? Just because there are values in the pullf.xvg file does not mean that these values are forces. If they are forces, what is the force constant and what is the equation that defines this force?
Thank you, Chris. -- original message -- But for GMX 4.0.7 there are forces in the pullf.xvg. The forces which arise rom the contraint the hold the two groups fixed. I use them for thermodynamic integration... I use the following mdp-parameters, probably this gives you an idea what you might make different: ; AFM OPTIONS pull = constraint pull_geometry = distance pull_dim = Y Y Y pull_start = yes pull_nstfout = 10 pull_nstxout = 500000 pull_ngroups = 1 pull_group0 = REF pull_group1 = ZUG pull_rate1 = 0.000 pull_init1 = 0.000 pull_constr_tol = 1e-06 But as Chris said, better post the complete mdp-file (probably for both GMX 4.0.7 and 4.5.x) so we can comment on them. Grettings Thomas -- 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
