Hello, I am trying to run a pulling simulation with gromacs 4.0.2.
I have appended the following pull code to the mdp file: ;-----------PULL CODE --------------------- pull = umbrella pull_geometry = direction pull_group0 = r_500 pull_group1 = r_535 pull_vec1 = -1.306 1.355 -0.319 Where r_500 is the group I am expecting to be pulled, r_535 - the reference (the acid that is in fact in contact with r_500) I have left all remaining parameters with default values. The problem is that NOTHING HAPPENED! XVG file had 0.0000 throughout simulation indicating that distance between pull group and reference group was 0! 1/ What did I do wrong? 2/ Is there any pull code tutorial for gromacs 4 (not previous version)? Thank you! SDA _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php