Re: [AMBER] Error with NVT and NPT Simulations

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 10 Sep 2013 13:46:46 -0400

On Tue, Sep 10, 2013 at 1:41 PM, Ross Walker <ross.rosswalker.co.uk> wrote:

>
> It's pretty easy to do. Just untar Amber 12 and AmberTools 13 - run
> ./update_amber.py --update a couple of times until it is fully updated.
> Make sure the cuda 5.0 module is loaded and then do:
>
> cd amber12
> export AMBERHOME=`pwd`
> ./configure -cuda gnu
>

The configure step will automagically do the update_amber step as many
times as needed (note the lack of .py here). Just for clarity's sake if
someone views this thread in the [near] future.

All the best,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Sep 10 2013 - 11:00:02 PDT
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