Hello, For the research I'm working with, I need to get the virial for each individual atom in the system. I've been tracing all of the calls made in the methods related to virials(Version 4.5.5) and this is the call stack that I think has what I need. mdrun.c -> do_md in md.c -> do_force in sim_util.c -> calcvir.c
I have a few questions that I was wondering if anyone could answer. 1. In sim_util.c, there is a comment that says "Total virial computed in global_stat, called from do_md". I cannot find where this is called in do_md. Was this changed at any point and the comment was still left in the code? 2. If I change the codes in calcvir.c to find the virials for each individual atom, say by piping the atom numbers and forces and everything needed into another program so it doesn't effect the way that gromacs runs and will still allow everything to do what it needs, will this be screwed up by/screw up the domain decomposition/the mpi stuff? Basically, I'm looking for advice on a method to output the individual virials for each atom for each frame, instead of just the final output of the average virial on the entire system. Thanks, Zach Marcin Wilkes University -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
