[gmx-users] Cumulative coordination number?

[teklebrh at ualberta.ca]

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