[MMTK] new FF terms: bug in Python implementation

Konrad Hinsen hinsen at cnrs-orleans.fr
Wed Apr 15 06:50:54 UTC 2009


On 14.04.2009, at 20:19, Qadir Timerghazin wrote:

> Thank you - we will try to use the Pyrex solution, it seems to be much
> more convenient than making a pure C extension. Do you think this
> problem has a similar origin with the dihedral harmonic restraint
> problem I reported recently?

No. I have yet to look at that one, but the situation is very  
different. Restraints use the same C force field implementation as  
bond/angle/dihedral terms in molecules, only their definition is  
different.

Konrad.
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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
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