[MMTK] Introducing a new force-constant on a particular residue

Konrad Hinsen research at khinsen.fastmail.net
Fri Aug 16 08:49:18 UTC 2013


Konrad Hinsen writes:

 > However it is quite straightforward to rewrite your own version of
 > CalphaForceField in Python, in which you can then modify whatever
 > you like. See the attached example script for the details.

There was a small bug in that script: for neighbors along the peptide
chain, it used sqrt(d) instead of d. A corrected version is attached.

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: research AT khinsen DOT fastmail DOT net
http://dirac.cnrs-orleans.fr/~hinsen/
ORCID: http://orcid.org/0000-0003-0330-9428
Twitter: @khinsen
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