well, if your hopes are to have an effect, hope for Jason Swails' time.
He is the one working on this. We have a working version we already
played with, so it should be fine.
Adrian
On 3/7/12 6:14 PM, Aron Broom wrote:
> 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
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
--
Dr. Adrian E. Roitberg
Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 07 2012 - 15:30:03 PST
