Re: [AMBER] Harmonic Restraint in pmemd.cuda

From: Adrian Roitberg <>
Date: Wed, 07 Mar 2012 18:10:07 -0500

That is correct, those features are not available 'yet' on pmemd.cuda

Ross's group and mine are working on this now and we hope to have it
released for amber 12.


On 3/7/12 6:01 PM, Aron Broom wrote:
> Does anyone know of a way to employ a harmonic restraint in pmemd.cuda? I
> suspect it is simply impossible at this time. I'd like to do some umbrella
> sampling, for which I would generally have used the NMR-style restraints
> (nmropt=1), but this is currently not supported, and I couldn't find
> anything that has replaced it.
> Thanks,
> ~Aron

                            Dr. Adrian E. Roitberg
                Quantum Theory Project, Department of Chemistry
                            University of Florida
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Received on Wed Mar 07 2012 - 15:30:02 PST
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