Hi, I'm pulling 2 diamond slabs (which enclose two water slabs) in opposite direction with pull_rate1=0.01 (nm/ps) in x direction (pbc in 3d). Now looking at the gro file that is finally output when the sim is finshied and averaging the speeds of the two diamonds I get ca. +/-1.78 (I guess [nm/ps]) (different signs cause the diamond slabs are pulled in opposite direction). Looking at the trajectory, the pulling looks ok (so the diamonds have ca. const speed in opposite direction).
Now, is the speed I get from the gro file actually in nm/ps and how does it relate to my 0.01 nm/ps pull_rate1 (shouldn't it be ca. 0.01 nm/ps)?? Here is the pull setup: pull = umbrella pull_geometry = direction pull_ngroups = 1 pull_group0 = DIAM pull_group1 = DIAM2 pulldim = Y Y Y pull_k1 = 1000.0 pull_rate1 = 0.01 pull_vec1 = -1.0 0.0 0.0 _______________________________________________ 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/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
