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
Received on Mon Oct 31 2011 - 04:00:02 PDT
