From: Salvador H-V (chava09hv_at_gmail.com)
Date: Sat Jun 11 2011 - 17:25:25 CDT
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,
On Sat, Jun 11, 2011 at 5:16 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
> 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
> > 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).
> > 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.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:57:17 CST