[gmx-users] interaction energy

[Justin Lemkul]

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

========================================