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Re: [ESPResSo-devel] BOND_ANGLEDIST and BOND_ENDANGLEDIST


From: Axel Arnold
Subject: Re: [ESPResSo-devel] BOND_ANGLEDIST and BOND_ENDANGLEDIST
Date: Wed, 06 Mar 2013 17:39:08 +0100
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:17.0) Gecko/20130215 Thunderbird/17.0.3

Hi!

The feature was by Karen from MPIP, and never really worked. I had to some changes to make it possible to compile it out at all, and the code is strange in many points, so that I would not trust the results in general.

The things are sort of three body potentials, bonds that depend on properties of the vicinity. No idea which, though... Could be safer to throw the code out.

Axel

On 03/06/2013 09:09 AM, Olaf Lenz wrote:
Hi everybody!

Has anybody of you ever used any of the features BOND_ANGLEDIST or
BOND_ENDANGLEDIST? The UG contains zero documentation on these features,
and apparently our changes to allow for dynamical switching of the bond
angle potential has messed these features up.

Can anybody tell me how to use them and what is the difference between
the two?

Olaf




--
JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Pfaffenwaldring 27
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609




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