[AMBER] MMPBSA.py Error: Could not import Amber Python modules

From: Vitor Rabelo <vitorwrabelo.gmail.com>
Date: Thu, 4 Feb 2021 16:08:49 -0300

Dear Amber users,

I am trying to run MMPBSA calculations but I am facing a problem related to
python. When running MMPBSA.py or MMPBSA.py.MPI, I get the following error:

Traceback (most recent call last):
  File "/home/vitor/amber16/bin/MMPBSA.py", line 48, in <module>
    (amberhome, amberhome))
ImportError: Could not import Amber Python modules. Please make sure you
have sourced /home/vitor/amber16/amber.sh (if you are using
sh/ksh/bash/zsh) or /home/vitor/amber16/amber.csh (if you are using

I already have sourced /home/vitor/amber16/amber.sh in .bashrc file and I
keep getting this error.

Typing echo $PYTHONPATH, I get:

I tried to configure AMBER again, but I have the same issue. The make test
command returns the following error:

Probably your Amber Python environment was not set up correctly.

Error: Could not import Amber Python modules!
   Probably your Amber Python environment was not set up correctly.

We recommend adding the line:

   test -f /home/vitor/amber16/amber.sh && source
/home/vitor/amber16/amber.sh (sh/bash/zsh)
   test -f /home/vitor/amber16/amber.csh && source
/home/vitor/amber16/amber.csh (csh/tcsh)

to your login shell resource file (e.g., ~/.bashrc or ~/.cshrc).
Makefile:8: recipe for target 'test' failed
make[1]: *** [test] Error 1
make[1]: Leaving directory '/home/vitor/amber16/AmberTools/test'
Makefile:61: recipe for target 'test.serial' failed
make: *** [test.serial] Error 2

I tried using test -f /home/vitor/amber16/amber.sh && source
/home/vitor/amber16/amber.sh and no success.

When I run ¨python /home/vitor/amber16/bin/MMPBSA.py¨, the command seems to
work, but I am unable to use the parallel version.

Everything else is working fine in both serial and parallel versions
(sander, cpptraj etc).

Could anyone help me, please?

Thank you in advance,
AMBER mailing list
Received on Thu Feb 04 2021 - 11:30:02 PST
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