Re: [AMBER] MMPBSA.py

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 6 May 2015 21:46:52 -0400

On Wed, May 6, 2015 at 5:06 PM, Ramin Ekhteiari <ramin_ekh.yahoo.com> wrote:

> I have addressed "the path of AMBERHOME" by export
> AMBERHOME=/RS/users/myurtsever/stbknm/amber12/amber15tools/amber14
> and have sourced the amber.sh (source
> /RS/users/myurtsever/stbknm/amber12/amber15tools/amber14/amber.sh)
> But the same problem has been appeared.
>

What are the contents of $AMBERHOME/bin? (Type "ls $AMBERHOME/bin" and
print the contents here).

Also, what are the results of the following commands:

python --version
echo $PYTHONPATH
ls $AMBERHOME/lib/python*/site-packages/
python -m MMPBSA_mods
​


> ​​
> Interestingly on this system I use ambertools 13 and it works well, but I
> do not know why the new version (15) does not.
>

​The location where Python modules are stored was changed from
$AMBERHOME/bin to $AMBERHOME/lib/pythonX.X/site-packages, and the amber.sh
file appropriately updates your environment for this change.

HTH,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed May 06 2015 - 19:00:02 PDT
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