Re: Polarization effect of gold cluster

From: Axel Kohlmeyer (
Date: Tue Feb 18 2014 - 06:32:07 CST

On Tue, Feb 18, 2014 at 7:20 AM, Zhao Lina <> wrote:
> Dear all,
> I want to simulate gold cluster in my protein complex by NAMD. How
> to consider the polarization effect of gold cluster? Can I utilize
> CHARMM polarization FF if it exists?
> Or can I just ignore the polarization effect of gold cluster only
> using L-J potential to simulate Au atoms? But how to support a proper
> reason for doing that?

you should look for the answer to this question in the published
literature. you are not the first person to simulate gold clusters, so
you should look up what others have done and how and why.


> Thanks a lot!
> Best regards,
> Lina

Dr. Axel Kohlmeyer
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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