Hi everybody, (how) is it possible to write a single Gromacs MD script doing the following:
1.) Given a trajectory file (with say 100 frames), the MD script takes each of these 100 frames as initial structures for short MD runs, say 40fs. 2.) It determines some order parameter, maybe also determines an average, and outputs the data into a seperate external file. I am mostly interested in point 1.) I know, there is a quick and dirty shell script way of doing this, but is it possible doing this also within one single Gromacs run? Thank you very much for your help, Regards, Sebastian _______________________________________________ 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
