[gmx-users] structure factor using g_rdf: grid option does not work

[Suman Chakrabarty]

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.