Hi, > below you can find a "dirty" perl script that I used to extract
A dirty perl script... That's a tautology! :p Of course, to put that remark on the list, I sort of oblige myself to add two cents to the discussion :p I recall that the original question was literally asking to extract the frames which fall below a certain RMSD cut-off from a reference. That's not (necessarily) the same as extracting the members belonging to a certain cluster. There may be several (parts of) clusters meeting the RMSD criterium. If the purpose is to filter based on RMSD prior to a cluster analysis, you would need to extract those frames from the trajectory first. trjconv offers an option -drop for that. This allows reading an .xvg file along with your trajectory and using -dropunder x.y you can select all frames which have a value under the one specified :) Hope it helps. Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
