[gmx-developers] harmonic potentials with OpenMM

Berk Hess hess at cbr.su.se
Wed Feb 9 09:47:16 CET 2011


>From the OpenMM side a bond type 6 is identical to a normal bond.
I will mail you a fix. Please tell me if it works, I can commit it then.


On 02/08/2011 10:11 PM, Jochen Hub wrote:
> Here just an update. I now used constraints (of type 2) instead of
> harmonic restraints. That is not perfect, but supported by the current
> GPU-Gromacs.
> Cheers,
> Jochen
> 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

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