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Re: [ESPResSo-users] Order Parameter

From: Axel Arnold
Subject: Re: [ESPResSo-users] Order Parameter
Date: Thu, 22 Sep 2011 21:29:17 +0200
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On Thursday 22 September 2011, Muhammad Anwar wrote:
> Hello,
> Dear Users and Developers,
> I am working on polymer melt and i want to calculate nematic order
> parameter for liquid crystals. I have script in C for it, can anybody
> help me in gluing it with ESPREsSo?

Dear Muhammad,

just take a look at statistics.c. There are all the observables implemented, 
for example the mindist observable, which is implemented in functions mindist 
and tclcommand_analyze_parse_mindist, and has some glue code at the end in 
tclcommand_analyze. I think it is easy to understand how to access the 
coordinates, and you can then calculate the order parameter and return it.

Many regards,

JP Dr. Axel Arnold      Tel: +49 711 685 67609
ICP, Universit├Ąt Stuttgart      Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany

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