Re: Energy Order of Magnitude

From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Mon Jul 11 2005 - 14:49:49 CDT

Hi,

Could you please be more specific about the literature value you are referring
to?

Jerome

On Monday 11 July 2005 18:20, s.bora erdemli wrote:
> Hi;
>
> I did molecular dynamics with a protein complex which has 200 residue total
> and solvated with TIP3 water molecules. It was added counterions in order
> to neutralize the system. (NVT ensemble, T = 310 K)
>
> My question is the following;
>
> when I looked at the energy output, the order of magnitude of the TOTAL
> energy is 10^4. It seems strange to me when comparing with the literature.
> Is it normal? or In order to compare with the literature, Do I have to some
> kind of neutralization?
>
> sincerely
>
>
>
>
> Sabri Bora Erdemli
> Research and Teaching Asistant
> KOC UNIVERSITY
> Computational Sciences and Engineering
> Koc Universitesi pk.218 34550
> sariyer/Istanbul TURKEY
> tel no: 02123381736
> 05326512523

-- 
Jérôme Hénin
Equipe de Dynamique des Assemblages Membranaires
Université Henri Poincaré / CNRS
Tel : (33) 3 83 68 43 95        Fax : (33) 3 83 68 43 87
http://www.edam.uhp-nancy.fr/

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