Re: [AMBER] Error: ptraj is needed for MMPBSA

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 13 Oct 2015 07:47:53 -0400

On Mon, Oct 12, 2015 at 11:59 PM, Ayesha Kanwal <ayesha_comsian.hotmail.com>
wrote:

> hi,
> I again install amber14 and AmberTools 15 after changing directory now at
> this time i could not find "inputparse.py" python script i don't know why
> it is missing at this time?
> how can i find it to place it in $AMBERHOME/bin
> i was the following commands for installation of ambertools
>
> cd Downloads/amber14
> export AMBERHOME=/home/ayesha/Downloads/amber14
> ./configure gnu
> source /home/ayesha/Downloads/amber14/amber.sh
>

​This should set up your environment correctly.



> make install
> export LD_LIBRARY_PATH=$AMBERHOME/lib\:$LD_LIBRARY_PATH
>

​Skip this command.



> cd $AMBERHOME/AmberTools/src/mmpbsa_py
>

​Why are you doing this? What are you doing in this directory?

What is the exact error message you are getting? The Python modules for
MMPBSA.py (namely the MMPBSA_mods python package) is no longer installed in
$AMBERHOME/bin. But that's OK, because these files are never executed
directly -- they are imported by MMPBSA.py.

Did you actually run MMPBSA.py and get an error? What was that error?

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Oct 13 2015 - 05:00:04 PDT
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