Re: Iron Oxide and Arsenic

Date: Sat Jun 11 2011 - 17:48:57 CDT


I guess that most people use either cpmd or cp2k for ab initio md.




----Mensaje original---- De: Fecha: 11-jun-2011 18:25 Para: <> Asunto: Re: namd-l: Iron Oxide and Arsenic Hi,Thanks Axel,It seems for me that I have only two options: Coarse-grained simulation with an effective potential or ab initio molecular dynamics. I was wondering if you could suggest a free software to performance ab-initio molecular dynamics. I took a look in google and wikipedia, but to be sincere, I am lost with all the possible options!I will really appreciate any help or suggestion.Thanks a lot,Salvador
On Sat, Jun 11, 2011 at 5:16 PM, Axel Kohlmeyer <> wrote:

On Sat, Jun 11, 2011 at 6:09 PM, Salvador H-V <> 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 Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.



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