[MMTK] HarmonicDihedralRestraint problems

Konrad Hinsen hinsen at cnrs-orleans.fr
Fri Apr 3 08:13:18 UTC 2009

On Apr 2, 2009, at 20:59, Qadir Timerghazin wrote:

> I am trying to use HarmonicDihedralRestraint, but while the distance
> and angular restraint work, the dihedral restraints generate
> segmentation faults or nan's.
> Below is the simplest example demonstrating the problem. There is no
> meaningful error generated by python interpreter, so I am not sure how
> to debug this...

Your example is not very useful since it tries to define a dihedral  
restraint for a system of three atoms. Two of the atoms in the  
dihedral definition are the same, so you can't expect any meaningful  
constraint. Did you check if the problem occurs as well with a well- 
defined dihedral?

Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
Web: http://dirac.cnrs-orleans.fr/~hinsen/

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