AMBER Archive (2007)

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

From: Yu Chen (chen_at_hhmi.umbc.edu)
Date: Thu Aug 16 2007 - 22:44:49 CDT


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_at_hhmi.umbc.edu
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