[gmx-users] Re: Strange form of RDF curve
shch406 at bpci.kiev.ua
Tue Nov 20 20:12:57 CET 2012
>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
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
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:
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