On Mon, Aug 24, 2020, Camila Clemente wrote:
>
>source /users/cclemente/amber20_src/amber.s
It's not just the missing "h" here. The file you want to source will
be in /users/cclemente/amber20:
source /users/cclemente/amber20/amber.sh.
The line you provided should have given you an error "no such file or
directory".
>export AMBERHOME=/users/name/amber_src
The amber.sh script itself sets AMBERHOME, so you don't want this line,
especially since this is also the wrong location.
>
>AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA.py .....
This is also the wrong location to run MMPBSA.py from. You want to use the
version in $AMBERHOME/bin. If you have the correct AMBERHOME variable the
line above would fail, since there is no AmberTools folder inside $AMBERHOME.
Also, with the correct AMBERHOME, MMPBSA.py will be in your PATH.
...hope this helps....dac
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Received on Mon Aug 24 2020 - 05:30:02 PDT
