Dear Amber Users
I am running MM-GBSA calculations on a tetrameric protein using
MMPBSA.py.MPI.
I am getting an error message that mentions:
(base) nabil.nabil-Lenovo-ideapad-110-15ISK:~/+Analyse$ source
/home/nabil/SOFT/amber22/amber.sh
(base) nabil.nabil-Lenovo-ideapad-110-15ISK:~/+Analyse$ python --version
Python 3.9.12
(base) nabil.nabil-Lenovo-ideapad-110-15ISK:~/+Analyse$ MMPBSA.py.MPI -O -i
mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp ../Me.top -cp cpxnosolv.top -rp
receptor.top -lp ligand.top -y *.mdcrd -do FINAL_DECOMP_MMPBSA.dat -eo
FINAL_NRJ_TERMS.csv -deo FINAL_DECOMP_NRJ.csv > progress.log &
[2] 7025
(base) nabil.nabil-Lenovo-ideapad-110-15ISK:~/+Analyse$ Traceback (most
recent call last):
File "/home/nabil/SOFT/amber22/bin/MMPBSA.py.MPI", line 41, in <module>
from MMPBSA_mods import main
File
"/home/nabil/SOFT/amber22/lib/python3.12/site-packages/MMPBSA_mods/main.py",
line 44, in <module>
from MMPBSA_mods.createinput import create_inputs
File
"/home/nabil/SOFT/amber22/lib/python3.12/site-packages/MMPBSA_mods/createinput.py",
line 43, in <module>
from parmed.amber.mdin import Mdin
ModuleNotFoundError: No module named 'parmed'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/nabil/SOFT/amber22/bin/MMPBSA.py.MPI", line 45, in <module>
raise ImportError('Could not import Amber Python modules. Please make sure '
ImportError: Could not import Amber Python modules. Please make sure you
have sourced /home/nabil/SOFT/amber22/amber.sh (if you are using
sh/ksh/bash/zsh) or /home/nabil/SOFT/amber22/amber.csh (if you are using
csh/tcsh)
[2]+ Exit 1 MMPBSA.py.MPI -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp
../Me.top -cp cpxnosolv.top -rp receptor.top -lp ligand.top -y *.mdcrd -do
FINAL_DECOMP_MMPBSA.dat -eo FINAL_NRJ_TERMS.csv -deo FINAL_DECOMP_NRJ.csv >
progress.log
(base) nabil.nabil-Lenovo-ideapad-110-15ISK:~/+Analyse$
Thank you.
Best,
Abdelatif
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Received on Mon Aug 26 2024 - 02:30:02 PDT
