Dear all,
I am trying to calculate the cumulative coordination number of
solvents around my solute as a function of distance but the result
obtained seem not reasonable.
I used the following command.
g_rdf -f DD.xtc -s DD.gro -n DD.ndx -cn -b 18000 -e 20000-o CNDD.xvg
My solvent molecule is heptane and want to see how many heptane
molecule are there in the first shell (from RDF).
Can anybody shed a light on this.
Is this method work for a molecule or only valid for a single atom
type in the molecule.
what method is the correct for calculating the solvent molecules
around my solute.
Thank you
Rob
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