Hi Mark, Thanks for the answers. I want to use g_analyze but it needs a file graph.xvg as an input file. How can I get that for calculation of auto-correlation function? Many Thanks in Advance/Jamie
On Fri, Aug 21, 2009 at 7:57 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > Jamie Seyed wrote: > >> Hi Mark, >> Thanks for the information. Actually in 7.4 I found only g_rotacf and >> g_angle also g_sgangle that calculate rotation and angle correlation >> function and in appendix D I could not find related topic... I appreciate >> if >> someone gives me more detail to do the job. >> I want to calculate <R(0).R(t)> that R is coordinates vector R(x,y,z) for >> pure spce water. >> > > If that's an auto-correlation function, then g_analyze does the job. > Searching for "correlation" in the manual was a good way to start. That > would also have found a whole section devoted to the topic, which is good > reading. > > Also I have a question related to having a coordinate file. I did a command >> as >> trajconv -f md.trr -n f.ndx -o md.xtc >> I am supposing in this case md.xtc contains only x,y,z coordinates. Is >> that >> true?? Many Thanks in Advance/Jamie >> > > Yes, since the compression algorithm used for .xtc only works on positions. > However it is a lossy compression, and if you want full-precision > positions-only, look at the options in trjconv -h. > > > Mark > _______________________________________________ > 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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