Hello GMXers I am trying to extract coordinates for a number of different groups over a trajectory using g_traj. When I run g_traj with the -ng 16 option, I can only specify a single group. I've tried for fewer or more groups, with no success, and I've tested to see if it would ask for the next group when it was finished, but it didn't. It works fine when I use -com, but I need the full coordinates, not just Centres of Mass. I could specify each single atom as a group, but that would further increase the number of groups, and the post-processing, so I'm wondering if there's a solution? I'm running v3.3, but I've tried it with 3.31 as well. Any hints? Cheers Jon Ellis ---------------------------------------- Jon Ellis PhD Candidate, Thompson Group Institute of Biomaterials and Biomedical Engineering/Dept of Chemistry University of Toronto Lash Miller 147 (416) 978-6568 ---------------------------------------- |
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