Dear Gromacs users,
I minimized a protein structure 1IARcompleted_WT.pdb, getting, among others, the files 1IARcompleted_WT_minimized.trr and 1IARcompleted_WT_minimized_potential_energy.xvg . Looking at the latter file showed the last frame to be at 217 ps: . . @ s0 legend "Potential" 0.000000 -31997.519531 0.000000 -33810.406250 200.000000 -69850.609375 217.000000 -69898.031250 I wanted to extract only this last frame from the .trr file, so used trjconv -f 1IARcompleted_WT_minimized.trr -o 1IARcompleted_WT_minimized_217.trr -dump 217 However, this seems to have produced a file with the t = 200 ps conformation, though the dump parameter was recorded, as trjconv output was: . . Option Type Value Description ------------------------------------------------------ . . -dump time 217 Dump frame nearest specified time (ps) . . Will write trr: Trajectory in portable xdr format trn version: GMX_trn_file (single precision) Reading frame 2 time 200.000 Dumping frame at t= 200 ps Reading frame 3 time 217.000 . . Also, using -dump 200 gave an identical file to the above. Any idea why the expected timeframe isn't reproduced? I'm using gromacs 4.5.3. Thanks, Ehud Schreiber.
-- 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