Re: [AMBER] umbrella sampling amber11

From: Jason Swails <jason.swails.gmail.com>
Date: Sun, 30 Oct 2011 17:55:40 -0400

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
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>



-- 
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sun Oct 30 2011 - 15:00:02 PDT
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