[gmx-users] coordination number and g_analysis

Nilesh Dhumal ndhumal at andrew.cmu.edu
Mon Apr 4 23:17:43 CEST 2011


I want to calculat the coordination number of solute in first solvation

integration of (4*pi*r^2*g(r)) from 0 to 2.6 A(first solvation shell)

If I calcualte the g_rdf for first solvation shell (till 2.6 A) and then I
integrate this using g_analysis.

Can I go this way.


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