Re: [AMBER] amber12

From: Elisa Frezza <elisa.frezza.gmail.com>
Date: Tue, 27 Mar 2012 14:35:44 +0200

Thank you very much.

I would like to ask you another question.
In your opinion, how is the performance of distance and angle restraints
with nmropt=1 to make umbrella sampling in the new version of Amber?

Elisa


2012/3/26 Ross Walker <ross.rosswalker.co.uk>

> Hi Elisa,
>
> To caveat this.
>
> > point. And yes, nmropt=1 will be supported in pmemd.cuda in Amber 12,
> > albeit with a potentially significant performance hit.
>
> The performance hit 'should' be mostly temporary. We hope to release a
> patch
> in a few months that will improve the nmropt performance significantly.
> Also
> only nmropt=1 will be supported and within this most options will be
> supported except for anything that scales parameters such as changing the
> VDW terms. Scaling of TEMP0 and TAUTP will be supported though.
>
> All the best
> Ross
>
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
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-- 
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
Skype: elisa.frezza
Emai: elisa.frezza.gmail.com
         elisa.frezza.studenti.unipd.it
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Received on Tue Mar 27 2012 - 06:00:03 PDT
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