Re: Iron Oxide and Arsenic

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sat Jun 11 2011 - 17:16:06 CDT

On Sat, Jun 11, 2011 at 6:09 PM, Salvador H-V <chava09hv_at_gmail.com> wrote:
> Dear All,
>
> I was wondering if it is possible to simulate a mixture of arsenic and Iron
> Oxide in aqueous solution using classical molecular dynamics with NAMD.
> My main goal is to simulate absorption process, so  I am no interested in
> chemical reactions.

the big question is where to get force field parameters and
how accurate those have to be. chances are that you may
need an unusual functional form that require using tabulated
potentials or a code that has many different functional forms
available (NAMD does not).

cheers,
     axel.

> I have been trying to find information in the literature but without
> success.  I was wandering If somebody could point me out to an article o
> source for the methodology, it will be greatly appreciated!

>
> Thanks a lot,
>
> Salvador
>
>
>
>

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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