kcal per mole of system.
On Wed, Mar 3, 2010 at 5:19 AM, aneesh cna <aneeshcna.gmail.com> wrote:
> Dear Amber users,
> I am working with Ionic liquids. My system contains
> 216 molecules in a cubic box and the mdout file ( ~after 250ps) shows total
> energy ~ -6000 kcal/mol ( From Amber mail list I came to know that energy
> unit in mdout file is kcal/mol,
> http://archive.ambermd.org/200412/0190.html
> ). When I simulated another system with half the number of molecules (108
> molecules), the mdout file showing total energy of ~ -3000 kcal/mol. If
> the
> unit of energy is kcal/mol, why this difference in energies?.
>
>
> Thanks in Advance
>
> Sincerely
> Aneesh
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Received on Wed Mar 03 2010 - 04:00:02 PST
