Re: [AMBER] How can I calculate RDF only in a specific region of my system?

From: emanuele falbo <>
Date: Wed, 14 Aug 2019 19:16:30 +0200

Hi Lucas,

I don't see the need to run a RDF only in a specific region unless in a
very unclear cases. In your case I'd rather run the whole RDF, and while
checking the water distances from the surface along the dynamics you can
surely understand which water molecules the RDFs peaks belong to.

Hope this helps.


Il mer 14 ago 2019, 18:57 Lucas Bandeira <> ha

> Dear AMBER community,
> I'm analising water structure on metal surfaces, and I'm interested in
> knowing the RDF of water molecules close the metal surface. I know that to
> analise radial function there is a command in cpptraj, but how can a
> performe this calculation only to the water molecules close to the surface?
> Sincerely yours,
> Lucas Bandeira
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Received on Wed Aug 14 2019 - 10:30:02 PDT
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