Hi all I have generated a gro file from a traj.trr file using trjconv. When I use gmxdump on the same traj.trr file to output a generic format history file it seems that there is a discrepancy in the coordinates of some atoms in a particular frame. Essentially I output frame 5 using trjconv, then I take the corresponding frame from the history file and covert it to gro format. I then run vimdiff on the two files. There are sign differences with the coordiante components. The atoms in question are at the edge of the periodic box. I was just wondering why there is a discrepancy in the two utilities?
Many thanks Gavin -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
