Hi all,
I installed AMBER11 and AmberTools 12 with all bugfix. In order to combine AMBER11 with AmberTools 12, I did the following commands before running MMPBSA.py:
export AMBERHOME=/home/Amber/amber12
export PATH=$PATH:$AMBERHOME/bin:/home/Amber/amber11/bin
But MMPBSA aborted in my decompostion analysis with the error below:
MMPBSA_Error: Could not find necessary program [sander]
The reason may be that MMPBSA could not find sander in /home/Amber/amber12/bin.
But I have added "AMBERHOME/bin:/home/Amber/amber11/bin" to my environment. Won't MMPBSA search sander in /home/Amver/amber11/bin? That confused me. This time, I just copy sander from /home/Amber/amber11/bin to /home/Amber/amber12/bin. And the job runs smoothly.
My question is: since I have defined the environment here, why did MMPBSA ignore sander in /home/Amber/amber11/bin and only search it in /home/Amber/amber12/bin?
Many thanks!
Cao Yang,
Zhejiang University
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Received on Fri Jun 01 2012 - 01:00:02 PDT
