Hi all, I was wandering if anyone knows of a problem with gromacs 4.0.7 when it comes to its RMSD tool. After running a 44 ns simulations on a soluble protein I used g_rms to calculate RMSD . The results did not seem to make sense ( >30 angstrom at some time points). After running pbc-mol and center on the same xtc file and re-running the g_rms command, with the exact same syntax I got a dramatic difference in RMSD results (no time point >1 angstrom). Has anyone else encountered such a problem? And if so how can I correct it without modifying the xtc files? Thanks, Gideon
-- 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
