[gmx-users] interaction energy
jalemkul at vt.edu
Thu Apr 18 12:38:33 CEST 2013
On 4/18/13 2:00 AM, fatemeh ramezani wrote:
> 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?
If charges are zero, then yes.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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