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Re: [ESPResSo-users] Temp


From: Axel Arnold
Subject: Re: [ESPResSo-users] Temp
Date: Wed, 15 Jun 2011 23:54:25 +0200
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On Wednesday 15 June 2011, Muhammad Anwar wrote:
> Hello,
> Dear Users/Developers,
> I am sending you my script, the problem is i am unable to get desired
> temperature. I checked the script with FENE bonding and i got the
> desired temperature but not getting with rigid bonds. Please have a look
> on it and guide me how to sort this problem out. I am using ESPResSo 3.0.1.
> Thanks a lot and have a nice day.
> 
> Best Regards,
> Muhammad Anwar

Your script calculates the DOF as n_part*3 (or 6, if rotation is on). However, 
if you use constraints, each independent constraint removes a DOF. Therefore, 
you need to subtract the number of rigid bonds from the DOF. In your case, 
practically every particle looses a DOF, so the temperature is 1 1/2x higher 
as you currently calculate.

Axel




-- 
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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