Re: Question about silver nanoparticle simulation

From: Axel Kohlmeyer (
Date: Wed Oct 19 2011 - 09:26:27 CDT

On Wed, Oct 19, 2011 at 9:37 AM, Yao Xiao <> wrote:
> Hi,
> First time using NAMD to do some simulation. I am trying to work on a silver nanoparticle coated by polyvinylpyrrolidone (PVP). Has anyone worked on this before? Do you mind sharing some tips about how to construct a silver nanoparticle and where to find appropriate force field.

those are far too generic questions to answer.
what is it that you want to find out from your simulations?
the impact of the coating on the nano particle, the interactions
of the coated nanoparticles with solvent? the structure of
the nano particle by itself?

that will determine what would be an adequate potential
or method and *then* you can decide what would be a
good software to do the simulation. the best way to find
out what is a good potential or method is to check out
the literature looking for a study that is similar to your
intended research target. it is unlikely that posting to
a mailing list will save you this kind of "legwork".


> Thank you very much!
> Yao

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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