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Re: [ESPResSo-users] Cossquare Bond Angle

From: Olaf Lenz
Subject: Re: [ESPResSo-users] Cossquare Bond Angle
Date: Tue, 29 Mar 2011 10:33:11 +0200
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On 03/29/2011 10:29 AM, Muhammad Anwar wrote:
> I am working on polymer chains and and i want to define Cossquare 
> bond angle potential, but during simulation it gives warning "Can
> not calculate stress tensor, cal of angle 3 body forces not
> implemented for cossquare potential". I am using the latest version
> of Espresso. How can i sort it out? Please tell me is this potential
> not defined completely in Espresso, if not how can i write code in C
> for it? I mean in which file i can write the missing code for stress
> tensor and how?

It looks as though all you have to do is to fill in the corresponding
code in src/angle.h (around line 218). If you do so, we would be very
happy if you could provide us with the code!

I am, however, not 100% sure if it is so simple to calculate the
corrensponding terms.

Best regards
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607

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