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[ESPResSo-users] zero angle (full angle)

From: Dudo
Subject: [ESPResSo-users] zero angle (full angle)
Date: Thu, 16 Apr 2015 15:44:21 +0200


I'm trying to implement a zero angle potential with minima at 0 or 2*pi respectively.

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);

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

Moreover, Espresso doesn't allow me using two bond angle potentials.

Please, is there anybody who would share an idea how to implement the zero angles?

Thanks in advance

Kind regards

Ing. Dusan Racko, PhD
Polymer Institute of the Slovak Academy of Sciences
Dubravska cesta 3
845 41 Bratislava, Slovak Republic
tel: +421 2 3229 4321

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