On Wed, Feb 03, 2021, Ch Bilal wrote:
>I am trying to run “ante-MMPBSA.py” file for prmtop files generation. When
>I run the command I received following errors:
>
>ImportError: Could not import Amber Python
>modules. Please make sure you have sourced
>/home/ssbio/AMBERCUDA/Amber20GPU/amber.sh/amber.sh (if you are using
>sh/ksh/bash/zsh) or /home/ssbio/AMBERCUDA/Amber20GPU/amber.sh/amber.csh (if
>you are using csh/tcsh)”
Did you actually follow the instructions above?
>
>My AMBERHOME path is /home/ssbio/AMBERCUDA/Amber20GPU/amber.sh
>Ans echo $PYTHONPATH=/home/ssbio/AMBERCUDA/Amber20GPU/bin
Both of the above are wrong. Type "source
/home/ssbio/AMBERCUDA/Amber20GPU/amber.sh/amber.sh" to get the values that
you should be using. You should get something like this:
AMBERHOME: /home/ssbio/AMBERCUDA/Amber20GPU/bin
PYTHONPATH: /home/ssbio/AMBERCUDA/Amber20GPU/lib/python3.8/site-packages
(You may have a different version of python).
....good luck...dac
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Received on Wed Feb 03 2021 - 06:00:05 PST
