Hello All,
I am trying to extract a Radial Distribution Function (RDF) from a
simulation. My topology and parameter file is mol.prmtop, and my
coordinate file is mol.coord. The system is basically a DNA with a lot
of waters around. I want to compute the RDF of waters with respect to
a particular atom, atom number 179. I am using this script:
parm mol.prmtop
trajin mol.coord
radial RDF 0.1 100 :WAT .179
and running it with "cpptraj -i cpptraj.in". But the result looks
very weird, because the RDF goes to zero instead of going to one, so I
guess I am doing something wrong, but I cannot fix it.
Thanks in advance for your help!
Diego
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Received on Wed Nov 14 2018 - 02:30:02 PST
