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Re: [ESPResSo-users] zero angle (full angle)

From: Ulf Schiller
Subject: Re: [ESPResSo-users] zero angle (full angle)
Date: Thu, 16 Apr 2015 15:08:37 +0100
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:31.0) Gecko/20100101 Thunderbird/31.6.0


On 16/04/15 14:44, Dudo wrote:
> Hi,
> I'm trying to implement a zero angle potential with minima at 0 or 2*pi
> respectively.

How would you decide whether the angle is in [0,pi] or [pi,2*pi] ?

> For this I just added a phase shift into the former angle_harmonic.hpp
> potential:
> cos_phi = scalar(vec21, vec31) / (vec21_magn * vec31_magn) -
> (3.141592653589793238462 / 2.000000000000000);

This does not seem to make sense. cos_phi should be in the range [-1,1].

> However, in my model I would need also flat angle and right angle
> definitions.

For zero angle cos_phi=1, for right angle cos_phi=0, for flat angle


Dr Ulf D Schiller
Centre for Computational Science
University College London
20 Gordon Street
London WC1H 0AJ
United Kingdom

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