From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Jun 10 2010 - 05:36:00 CDT
On Thu, Jun 10, 2010 at 5:51 AM, Aurum Bai <javacfish_at_yahoo.com.cn> wrote:
> Hello, everyone
> I find the ONIOM method: http://www.gaussian.com/g_whitepap/oniom_technote.htm . It could compute the QM/MM layer by layer, just like: DFT = Amber + DFT - Amber.
> Could namd combining to ONIOM of gaussian calculate the QM/MM respectively?
in theory, yes. in practice, it would need to be programmed
and more problematic is the fact that QM/MM via ONIOM
has some deficiencies, that are limiting its applicability.
for example, modelling chemical reactions is very problematic.
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://sites.google.com/site/akohlmey/ Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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