Hi Steven, Output can also be .pdb or .gro
Cheers, Tsjerk On Oct 24, 2011 3:59 PM, "Steven Neumann" <s.neuman...@gmail.com> wrote: Sorry guys but I do not get this... I used: 1. First make your molecules whole if you want them whole trjconv -f md2.trr -s md2.tpr -pbc whole -o md2whole.xtc (I have chosen my whole system for input and output) 2. I do not need cluster anything 3. Extract the first frame from the trajectory as reference for removing jumps if you want to remove jumps. trjconv -f md2whole.xtc -s md2.tpr -dump 0 -o md2wholeDUMP.xtc ??? I did not obtain any coordinate file as output can be only trajectory (trr or xtc file) 4. How to use this frame in: trjconv -f md2wholeDUMP.xtc -s md2.tpr -pbc nojump -o md2wholeDUMPnojump.xtc ????? Please, help! Steven On Mon, Oct 24, 2011 at 2:49 PM, Tsjerk Wassenaar <tsje...@gmail.com> wrote: > > Hi, > > You don't n... -- 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
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