Dear GROMACS Masters, is there a trick to obtain coordinates and velocities of center of mass of each water molecule?
Currently, the positions and velocities of *each individual atom* of all water molecules are written to the "traj.trr" file. I would like to look at velocity profiles, but not those of individual water atoms - rather of the whole water molecules. Maybe new xdrfile-1.0.tar.gz library can help to convert "traj.trr" file to have molecular COM coordinates and velocities? Thanks for a great tool, -Bohumir _______________________________________________ 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
