[gmx-developers] harmonic potentials with OpenMM

Jochen Hub jochen at xray.bmc.uu.se
Tue Feb 8 22:11:38 CET 2011

Here just an update. I now used constraints (of type 2) instead of 
harmonic restraints. That is not perfect, but supported by the current 



On 2/7/11 Feb 7,11:38 AM, Jochen Hub wrote:
> 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.
> Thanks,
> Jochen

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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