Justin thanks, Works perfect.
James 2012/7/18 Justin Lemkul <jalem...@vt.edu>: > > > On 7/18/12 9:34 AM, James Starlight wrote: >> >> Justin >> >> thanks for advise >> >> I've used the bellow command for both trajectory >> >> trjcat -f md_noPBC.xtc md_noPBC_GO.xtc -tu ps -o merged_noPBC.xtc >> >> but resulted merged_noPBC.xtc consist of data from only second >> trajectory although in the log file both trajectories have been >> processed >> >> File Current start (ps) New start (ps) >> --------------------------------------------------------- >> md_noPBC.xtc 0.000 ps 0 >> md_noPBC_GO.xtc 0.000 ps 0 >> >> Summary of files and start times used: >> >> File Start time Time step >> --------------------------------------------------------- >> md_noPBC.xtc 0.000 ps 7.000 ps >> md_noPBC_GO.xtc 0.000 ps 7.000 ps WARNING: >> same Start time as previous >> >> >> Back Off! I just backed up merged_noPBC.xtc to ./#merged_noPBC.xtc.5# >> Reading frame 0 time 0.000 >> Reading frame 3000 time 21000.000 >> Reading frame 0 time 0.000 >> >> Continue writing frames from md_noPBC_GO.xtc t=0 ps, frame=0 >> Reading frame 10000 time 70000.000 -> frame 10000 time 70000.000 ps >> >> Last frame written was 10008, time 70056.000000 ps >> >> Why this occurs ? > > > Because you're telling trjcat that both trajectories start at the same time, > so they're going to overwrite one another. If they are indeed two separate > segments of a continuous trajectory, they need different start times, one > zero and one non-zero. > > >> >> By the way if I'm using -cat option resulted file consist of both >> trajectories ( in the separate enties). > > > That's what -cat is designed to do. I doubt you want that in this case. > The times will still be wrong. > > > -Justin > > -- > ======================================== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Only plain text messages are allowed! > * 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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
