[gmx-developers] harmonic potentials with OpenMM

Jochen Hub jochen at xray.bmc.uu.se
Mon Feb 7 20:38:26 CET 2011

Hi developers,

I have been trying to restrain an ion in a protein by adding a bond of 
type 6 (harmonic potential). When running with OpenMM, mdrun gives the error

"OpenMM does not support (some) of the provided interaction type(s) 
(Harmonic Pot.) "

I just talked to Peter Estman, and from the side of OpenMM there seems 
to be no obstacle why one should not have one additional harmonic 
potential between two atoms. Therefore I was wondering if you (the 
developers) are planning to support such additional harmonic bonds in 
the near future. Actually I would be *very* interested in having that.



Dr. Jochen Hub
Computational and Systems Biology
Dept. of Cell&  Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4715056 Fax: +46-18-511755

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