How should I change it so it calculates the 40 ps? On Wed, Oct 22, 2008 at 6:34 PM, Xavier Periole <[EMAIL PROTECTED]> wrote:
> On Wed, 22 Oct 2008 17:38:58 -0400 > "Daniel K" <[EMAIL PROTECTED]> wrote: > >> I have been trying to use g_rotacf with a simulation run for 40 ps (20000) >> with steps of 2fs and the frames where extracted every 50 fs (25 frames). >> The trajectory file is correct because it has 801 frames. When I calculate >> the g_rotacf I only get 20 ps and the time step is 50 fs. Does any body no >> why? >> > What is wrong with this? By default g_rotacf plots only half of the time > correlation function ... > I do not know what you looking at but 40 ps is pretty short simulation. > > >> This is the header and end of the file that I get >> # This file was created Mon Oct 20 11:38:06 2008 >> # by the following command: >> # g_rotacf -P 2 -f md_noT.trr -s md_noT.tpr -n NC.ndx -o md_noT_ACF.xvg -d >> # >> # g_rotacf is part of G R O M A C S: >> # >> # Glycine aRginine prOline Methionine Alanine Cystine Serine >> # >> @ title "Rotational Correlation Function" >> @ xaxis label "Time (ps)" >> @ yaxis label "C(t)" >> @TYPE xy >> 0.000 1.00000 >> 0.050 0.95376 >> 0.100 0.90907 >> .... >> 19.800 -0.22896 >> 19.850 -0.22921 >> 19.900 -0.23028 >> 19.950 -0.23078 >> 20.000 -0.23111 >> & >> > > ----------------------------------------------------- > XAvier Periole - PhD > > - Molecular Dynamics Group - > NMR and Computation > University of Groningen > The Netherlands > ----------------------------------------------------- > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
