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

From: David A. Case <>
Date: Thu, 16 Aug 2007 16:42:54 -0700

> >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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Received on Sun Aug 19 2007 - 06:07:32 PDT
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