Re: [AMBER] Harmonic Restraint in pmemd.cuda

From: Adrian Roitberg <roitberg.ufl.edu>
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.

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
Received on Wed Mar 07 2012 - 15:30:02 PST
Custom Search