On Thu, Sep 09, 2021, Sadaf Rani wrote:
>I am facing a problem using MMPBSA.py while calculating GBSA
>cpptraj found! Using /opt/amber18/bin/cpptraj
>mmpbsa_py_energy found! Using /opt/amber18/bin/mmpbsa_py_energy
>Preparing trajectories for simulation...
> File "/opt/amber18/bin/MMPBSA.py", line 99, in <module>
> app.file_setup()
> File "/opt/anaconda/lib/python2.7/site-packages/MMPBSA_mods/main.py",
What are the contents of your AMBERHOME and PYTHONPATH environment
variables? It seems odd that you are using MMPBSA.py from /opt/amber18/bin,
but then trying to get modules from
/opt/anaconda/lib/python2.7/site-packages. Have you sourced the
$AMBERHOME/amber.sh file?
Have you perhaps intalled a conda version of Amber as well as a source
version? You might think about what might be unusual about your setup.
Do you have an MMPBSA_mods folder under
/opt/amber18/lib.pythonx.y/site-packages?
....dac
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Received on Thu Sep 09 2021 - 11:00:02 PDT
