[AMBER] mmbpsa.py error

From: Alen Ahmetovic <alen2.mail.usf.edu>
Date: Tue, 5 Nov 2019 19:25:26 -0500

Hi all,

I'm having trouble running mmpbsa.py on my windows 10 pc using ubuntu. I
just managed to finish installing amber18 today after some trouble, and the
install and make test files all show nothing weird that I can see for
mmpbsa; the install file has no errors, and the make test has 0 tests that
experienced errors and has 0 file comparison fails. The error it shows me

/amber18/bin/MMPBSA.py -O -i entropy.in -o FINAL_RESULTS_ENTROPY.dat -sp
complex_solh_ZINC06525297_Gold2_out.prmtop -cp
complex_h_ZINC06525297_Gold2_out.prmtop -rp 5yof_ZVP.prmtop -lp
h_ZINC06525297_Gold2_out.prmtop -y prod*.mdcrd
Traceback (most recent call last):
  File "/mnt/c/Users/Alen/Documents/Research/amber18/bin/MMPBSA.py", line
48, in <module>
    (amberhome, amberhome))
ImportError: Could not import Amber Python modules. Please make sure you
have sourced /mnt/c/Users/Alen/Documents/Research/amber18//amber.sh (if you
are using sh/ksh/bash/zsh) or
/mnt/c/Users/Alen/Documents/Research/amber18//amber.csh (if you are using

my env export is: AMBERHOME=/mnt/c/Users/Alen/Documents/Research/amber18
my source is $AMBERHOME/amber.sh but I've also tried $AMBERHOME//amber.sh
just to follow the output in case I was messing something up I wasn't

I looked in the file under line 48 and am not sure what is wrong with it. I
referenced it to my mac where I have it successfully installed, so I'm not
sure what is wrong, both mac and windows versions have the exact same
verbiage for that line. I ran a test run of mmpbsa.py on my mac and it
worked fine.

Thanks all,


AMBER mailing list

Received on Tue Nov 05 2019 - 16:30:02 PST
Custom Search