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Re: [ESPResSo-users] Order Parameter
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From: |
Axel Arnold |
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Subject: |
Re: [ESPResSo-users] Order Parameter |
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Date: |
Thu, 22 Sep 2011 21:29:17 +0200 |
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User-agent: |
KMail/1.13.6 (Linux/2.6.38-11-generic; KDE/4.6.2; x86_64; ; ) |
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,
Axel
--
JP Dr. Axel Arnold Tel: +49 711 685 67609
ICP, Universität Stuttgart Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany