Re: AMBER: What is the best computer for running AMBER simulations?

From: Lili Peng <lilipeng.gmail.com>
Date: Thu, 16 Aug 2007 20:50:42 -0800

Thanks everyone for your input. This predicament I will ponder for a few
days and make my final decision.

On 8/16/07, Yu Chen <chen.hhmi.umbc.edu> wrote:
>
> You definitly don't want a MacBook Pro with Windows XP as main OS, that's
> just waste of money and computing power.
>
> If you really are going to run computation intensive Amber jobs, then get
> a 8-core Mac Pro desktop, much better for the job. Although if you only
> run lots of small Amber jobs, then Macbook Pro will be fine, and will give
> you mobility.
>
> CY
>
> >>> I am in the process of purchasing a new laptop for computational
> modeling
> >>> with AMBER. After consulting with my peers and colleagues, I was
> >>> encouraged to get a Macbook Pro with the Windows XP operating system
> >>> installed on it.
> >
> > This seems an odd combination to me. Using Windows for Amber can be a
> pain,
> > especially for long-running simulations. Using the Mac OSX should be
> fine for
> > Amber, and obviously is known to work well with Apple hardware. See
> > Mengjeui's nice blog about Amber and Mac's on the Amber web site.
> >
> > I've found it hard to set up parallel Amber for windows (it's not really
> > supported, but is do-able), and long-running processes can sometimes get
> > interrupted. Please read carefully the section of the Amber web page
> about
> > Running Amber on MS Windows (recently updated). If your primary purpose
> is to
> > run compute-intensive calculations, I would find it hard to recommend
> windows
> > (unless you are a windows guru.)
> >
> > I would also second what Andreas said: consider getting a desktop
> machine
> > (probably with multiple cores and Linux) for the compute-intensive
> stuff, plus
> > a separate laptop (if you need a laptop for other reasons):
> >
> >>
> >> For the price of the above machine, you could get a decent quad core
> >> desktop machine (core 2 duo at 2.66 GHz) plus a laptop, which is still
> >> fast (for everyday work and all but the newest computer games) and
> still
> >> have some money left.
> >
> > my $.02....dac
> >
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>
>
> ===========================================
> Yu Chen
> Howard Hughes Medical Institute
> Chemistry Building, Rm 182
> University of Maryland at Baltimore County
> 1000 Hilltop Circle
> Baltimore, MD 21250
>
> phone: (410)455-6347 (primary)
> (410)455-2718 (secondary)
> fax: (410)455-1174
> email: chen.hhmi.umbc.edu
> ===========================================
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Received on Sun Aug 19 2007 - 06:07:34 PDT
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