Well, I'll hope for a distraction free working environment for both of you
until the release date (although I suppose sending this reply counts
against those hopes).
On Wed, Mar 7, 2012 at 6:10 PM, Adrian Roitberg <roitberg.ufl.edu> wrote:
> 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.
>
> Adrian
>
>
> 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
> Professor
> Quantum Theory Project, Department of Chemistry
> University of Florida
> roitberg.ufl.edu
>
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>
--
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo
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Received on Wed Mar 07 2012 - 15:30:03 PST
