NMR restraints are not implemented in the GPU code yet.
http://ambermd.org/gpus/#Features
The site above lists all of the features of the GPU code.
HTH,
Jason
On Mon, Oct 31, 2011 at 6:55 AM, Elisa Frezza <elisa.frezza.gmail.com>wrote:
> Thank you very much for your answer.
> I would like to ask you why I can not use gpus...in the manual it is not
> clear.
>
> Best regards
>
> Elisa
>
> 2011/10/30 Jason Swails <jason.swails.gmail.com>
>
> > Via NMR restraints, yes umbrella sampling can be performed by pmemd (but
> > *not* on GPUs).
> >
> > HTH,
> > Jason
> >
> > On Sun, Oct 30, 2011 at 5:40 PM, Elisa Frezza <elisa.frezza.gmail.com
> > >wrote:
> >
> > > Dear All
> > >
> > > I would like to ask you if I can use PMEMD to perform umbrella sampling
> > > calculation to obtain PMF.
> > > I read the manual and I saw that only nmropt=2 is not support, so I
> > think
> > > that nmropt=1 is support, isn't it? So I suppose that umbrella sampling
> > can
> > > be performed.
> > > I hope that someone can help me.
> > >
> > > Best regards
> > >
> > > Elisa
> > >
> > > --
> > > Elisa Frezza
> > > Ph.D. Student in Materials Science and Engineering
> > > Dipartimento di Scienze Chimiche
> > > Università di Padova
> > > via Marzolo, 1
> > > 35131 Padova - Italy
> > > Phone: +39 049 827 5149
> > > Emai: elisa.frezza.gmail.com
> > > elisa.frezza.studenti.unipd.it
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> > >
> >
> >
> >
> > --
> > Jason M. Swails
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Candidate
> > 352-392-4032
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Elisa Frezza
> Ph.D. Student in Materials Science and Engineering
> Dipartimento di Scienze Chimiche
> Università di Padova
> via Marzolo, 1
> 35131 Padova - Italy
> Phone: +39 049 827 5149
> Emai: elisa.frezza.gmail.com
> elisa.frezza.studenti.unipd.it
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 31 2011 - 07:00:02 PDT
