Hi, In the mathematical sense, gromacs will only use the frames in the trajectory for which time modulus dt equals 0 (time % dt == 0).
Cheers, Tsjerk On Wed, Jun 30, 2010 at 11:47 AM, XAvier Periole <x.peri...@rug.nl> wrote: > -dt will define the frequency of analysis that a program will do. > > In the cases you mention (time step = 4 fs) the program is using the frames > according to -dt you give and their availability in the trajectory. > > On Jun 30, 2010, at 11:01, leila karami <karami.lei...@gmail.com> wrote: > >> Hi gromacs users >> >> I want to know what is purpose of -dt flag in most of commands? in my >> analysis, different values for -dt >> results in outcomes have not determined trend . >> >> I used this flag for g_rms as follows : >> >> if g_rms -f pr.xtc -s pr.tpr -n pr.ndx -o 5.xvg -dt 5 so : >> >> gromacs record output every 20 ps >> >> if g_rms -f pr.xtc -s pr.tpr -n pr.ndx -o 10.xvg -dt 10 so : >> >> gromacs record output every 20 ps >> >> if g_rms -f pr.xtc -s pr.tpr -n pr.ndx -o 15.xvg -dt 15 so : >> >> gromacs record output every 60 ps >> >> if g_rms -f pr.xtc -s pr.tpr -n pr.ndx -o 20.xvg -dt 20 so : >> >> gromacs record output every 20 ps >> >> if g_rms -f pr.xtc -s pr.tpr -n pr.ndx -o 25.xvg -dt 25 so : >> >> gromacs record output every 100 ps >> >> if g_rms -f pr.xtc -s pr.tpr -n pr.ndx -o 30.xvg -dt 30 so : >> >> gromacs record output every 60 ps >> >> >> in my simulation [ 1 frame = 4 ps ] >> >> any help will highly appreciated. >> >> >> -- >> gmx-users mailing list gmx-us...@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > -- > gmx-users mailing list gmx-us...@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Molecular Dynamics Group Groningen Institute for Biomolecular Research and Biotechnology University of Groningen The Netherlands -- 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/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/mailing_lists/users.php