[EMAIL PROTECTED] wrote: > Dear friends, > I have carried out a simulation of a protein in solution and want to > analyse redisue wise root-mean-square-deviation (RMSD) of the protein. As > far as I know, RMSD can be calculated by g_rms, which gives RMSD as a > function of time, but what I expect is RMSD as a function of residue > number. It's said that AMBER has this function. I wonder whether gromacs > can do this also.
Check out "g_rms -h", in particular the -ng option. I expect you can use this in concert with an index file that has a group for each residue. Mark _______________________________________________ gmx-users mailing list [email protected] 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
