[gmx-users] Re: Strange form of RDF curve

[shch406]

>I've never had an issue with similar commands.  Can you provide us with your 
>full g_rdf command line?  Have you verified that the index group for the 
>arginine residue is correct?  Can you provide a link to an image of the 
>resulting RDF?

>-Justin

My full g_rdf command line is as in my first post (except path and full
names of files):

/opt/software/gromacs/gromacs-4.5.3-intel/bin/g_rdf -f MT7w-145.trr -s
MT7w-145.tpr -n rs.ndx -o MT7w-145.RD-r205tipCOG.xvg -bin 0.05 -pbc -rdf
res_cog

Atom numbers of the group in index file rs.ndx was taken from initial
conformation MT7w.gro file (3rd column) for NHH-NHH atoms of side chain tip
of 205 Arg.
These were verified to be correct.

RDF curve image inserted as rdf.bmp:
<http://gromacs.5086.n6.nabble.com/file/n5003142/rdf.bmp> 

Igor



--
View this message in context: http://gromacs.5086.n6.nabble.com/Strange-form-of-RDF-curve-tp5003001p5003142.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.