[gmx-users] interaction energy

fatemeh ramezani fr_750 at yahoo.com
Thu Apr 18 08:00:33 CEST 2013

I'm simulating gold-protein interaction by gromacs. after MD simulation I want to calculate interaction energy of each aminoacids with 

AU surface. 
Enon-bond = E(vdw) + E(elec) 

gold atoms  charge in simulation were considered 0, then E non-bonded=E(vdw)
Is this true?
The interaction energy is equal to the van der Waals energy?

Fatemeh Ramezani

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