density IBI

[mengyy zhou]

Hello everyone! Now I want to calculate out the interfacial nonbonded potential of nanocomposites, the distribution of density of polymer along the surface of filler was considerd as target distribution.With VOTCA, can I get the potential energy of the interface by IBI based on  the density distribution with the help of csg_density? I am looking forward to your reply.Thanks!

[Christoph Junghans]

On Thu, Apr 1, 2021 at 7:35 PM mengyy zhou <zhoumen...@gmail.com> wrote:
>
> Hello everyone! Now I want to calculate out the interfacial nonbonded potential of nanocomposites, the distribution of density of polymer along the surface of filler was considerd as target distribution.With VOTCA, can I get the potential energy of the interface by IBI based on the density distribution with the help of csg_density? I am looking forward to your reply.Thanks!

I am not a 100% sure, but are you talking about a method like in
https://doi.org/10.1063/1.4742067 ?

Christoph
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Christoph Junghans
Web: http://www.compphys.de

[mengyy zhou]

Thanks!