On 4/18/13 2:00 AM, fatemeh ramezani wrote:
HI
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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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