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Re: [ESPResSo-users] Calculating coordination number using Espresso

From: Axel Arnold
Subject: Re: [ESPResSo-users] Calculating coordination number using Espresso
Date: Mon, 28 Jul 2014 14:35:38 +0200
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:24.0) Gecko/20100101 Thunderbird/24.6.0

On 28.07.14 12:33, padidela uday wrote:
> Does the function "analyze nbhood" gives information about the 
> coordination number?
> Theoretically coordination number is the average of number of 
> particles in given radius of coordination shell and it is
> calculated from rdf function where it integrates from min to max distance.
> Does it (analyze nbhood) gives same information?

Yes, you need to first compute the RDF and finds its minimum. Then you
can determine the coordination number by asking for the count of
particles with distances smaller than this radius.


JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609

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