Hi, I was trying to get the static structure factor using the following command line:
g_rdf -f <trr filename> -s <tpr filename> -sq -b 15000 -e 20000 -endq 0.5 The output sq.xvg came as follows: 0.00000 0.00000 0.08617 17775.32914 0.17233 17292.77243 0.25850 16632.64157 0.34466 15728.30566 0.43083 14588.50674 It seems the "grid" was automatically set to 0.08617 nm^{-1}. But when I tried to lower it by manually specifying the grid option as follows: g_rdf -f <trr filename> -s <tpr filename> -sq -b 15000 -e 20000 -endq 0.5 -grid 0.01 even then the output remains unchanged: 0.00000 0.00000 0.08617 17775.32914 0.17233 17292.77243 0.25850 16632.64157 0.34466 15728.30566 0.43083 14588.50674 Please tell me where I am going wrong. The manual talks about the -grid option, but that doesn't seem to work somehow! How do I make it work? Thanks, Suman. -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. _______________________________________________ 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php