[gmx-users] number denisty calculation

Rajalakshmi.C ch11d029 at smail.iitm.ac.in
Wed Feb 13 06:17:43 CET 2013

hi all,
i am trying to find the coordination number using the rdf between two chains
in the system .my box contains two polymer chains with water molecules.i know
integrating 4*pi*r*r*g(r)*rho between 0 to first minima of rdf will give
coordination number .the first minima value i took from the rdf between two
chains. but for value of rho what shall i use .is that total number of
atoms/volume of box or number of atoms in the two chains/volume of box. i have
a doubt whether to include number of solvent atoms to calculate the number
density or not .kindly clarify this doubt
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