On Mon, Aug 24, 2009 at 3:44 PM, Justin A. Lemkul <jalem...@vt.edu> wrote:
> > > Jamie Seyed wrote: > > with a lot of x-y sets seperated by & character. I think I did not get the >> key point here. So my question is what is the right way to get <R(0)R(t)> >> using this tool?? Many Thanks/Jamie >> > > Well, as far as g_analyze is concerned, it's done its job. If you feed > g_analyze a whole bunch of data sets, it will give you a whole bunch of > ACF's. So you essentially got an ACF for each molecule's x, y, and z > coordinates. I guess I just don't understand what you're really after, > because as I said, g_analyze did its job. Thanks a lot Justin, Actually I tried to use xmgrace to make a <> of all bunch of ACF and I find under data/feature extraction/Feature Y average to do the job. I did not find out how it works yet, but do you think is this correct?? --another question related to g_rotacf. Before I used it like this: first I made a ndx file and then extract xtc and tpr file for ndx and then used this command: 1) g_rotacf -f f.xtc -s tpxout.tpr -n f.ndx -o rotacf.xvg -d and I saw strange result (as I mentioned before like y=2x) Then I tried to use original files (xtc and tpr) insted of filtered files: 2) g_rotacf -f traj.xtc -s f.tpr -n f.ndx -o rotacf.xvg -d and I got completely different but very expected result. So now I believe that the right way is the second one... Do you have any idea or comment on this? or what is the result of first method? Many Thanks/Jamie -Justin -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar 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 > 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 >
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