Re: [AMBER] umbrella sampling amber11

From: Elisa Frezza <elisa.frezza.gmail.com>
Date: Mon, 31 Oct 2011 15:31:56 +0100

Thank you very much

Best regards

Elisa

2011/10/31 Jason Swails <jason.swails.gmail.com>

> 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
> > > > UniversitÓ 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
> > UniversitÓ 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
UniversitÓ di Padova
via Marzolo, 1
35131 Padova - Italy
Phone: +39 049 827 5149
Emai: elisa.frezza.gmail.com
         elisa.frezza.studenti.unipd.it
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Received on Mon Oct 31 2011 - 08:00:05 PDT
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