On Tue, Jul 2, 2013 at 7:26 AM, Humphrey Morhenn < humphrey.morh...@frm2.tum.de> wrote:
> Dear users, > > there seem to be alot of frames missing in my .trr trajectory file and I > wonder if anyone knows how to recover the (hopefully not lost) information. > > tinit = 0 > dt = 0.001 > nsteps = 120000000 > nstxout = 1000000 > > When I e.g. run trjconv -pbc mol -f (.trr) -s (.tpr) -o (.trr), it says: > Reading frame 0 time 77000.000 > Reading frame 30 time 107000.000 -> frame 30 time 107000.000 > > What happened to the frames <77ns and >107ns? > > When running trjconv, trjcat, etc, Gromacs reports the frame it is reading and then over-writes the line as it progresses through the trajectory. You have 30 frames spanning 30 ns, which is exactly what your .mdp file specifies. You haven't posted any information (previous protocol, remainder of .mdp, etc) that would indicate why the trajectory starts at 77 ns. -Justin -- ========================================== Justin A. Lemkul, Ph.D. Postdoctoral Associate Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 ========================================== -- 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
