[gmx-users] Nanoparticle topology

HANNIBAL LECTER hanniballecter13 at gmail.com
Thu May 22 17:01:31 CEST 2014

Parameters for metals are readily available in various forcefields in
Gromacs. If your nanoparticles are gold spheres suspended freely in the
system, then you can just get the parameters from from the forcefield files
and specify the number of gold atoms in the topology file.

On Wed, May 21, 2014 at 9:34 PM, guhansingh <guhansingh at gmail.com> wrote:

> Dear sir,
> I need to simulate gold nanoparticles (*NP*) interaction with some ligands
> (drugs). I can get ligand topology via ATB/ Prodrug server, but I can't get
> nanoparticle topology. Is there any external tools for *NP* modelling and
> topology generation.? Any other modifications to simulate metal atoms via
> Thanks in advance
> --
> Guhan.KA
> --
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