Respected Amber users,
I cooked the peptide complex using the AMBER16 package and accomplished
some of the analysis using the cpptraj tool with the AMBER20 tool.
In contrast, I have got the following error when executing the MMPBSA
analysis (AMBER20 tool) using the command: *MMPBSA.py -O -i **mmpbsa.in
<
http://mmpbsa.in/>** -o ABTmmpbsa.dat -sp ABT.prmtop -cp com.prmtop -rp
rec.prmtop -lp ligand.prmtop -y abt10ms100frames.mdcrd*
Traceback (most recent call last):
File
"/opt/apps/amber20/lib/python3.7/site-packages/./MMPBSA.py-16.0-py3.7.egg/EGG-INFO/scripts/MMPBSA.py",
line 41, in <module>
File
"/opt/apps/amber20/lib/python3.7/site-packages/./MMPBSA.py-16.0-py3.7.egg/MMPBSA_mods/main.py",
line 43, in <module>
File "/opt/apps/amber20/lib/python3.7/site-packages/./MMPBSA.py-16.0
py3.7.egg/MMPBSA_mods/createinput.py", line 43, in <module>
ModuleNotFoundError: No module named 'parmed'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/opt/apps/amber20/bin/MMPBSA.py", line 4, in <module>
__import__('pkg_resources').run_script('MMPBSA.py==16.0', 'MMPBSA.py')
File
"/opt/apps/conda3/lib/python3.7/site-packages/pkg_resources/__init__.py",
line 662, in run_script
self.require(requires)[0].run_script(script_name, ns)
File
"/opt/apps/conda3/lib/python3.7/site-packages/pkg_resources/__init__.py",
line 1466, in run_script
exec(script_code, namespace, namespace)
File
"/opt/apps/amber20/lib/python3.7/site-packages/./MMPBSA.py-16.0-py3.7.egg/EGG-INFO/scripts/MMPBSA.py",
line 48, in <module>
ImportError: Could not import Amber Python modules. Please make sure you
have sourced /opt/apps/amber20//amber.sh (if you are using sh/ksh/bash/zsh)
or /opt/apps/amber20//amber.csh (if you are using csh/tcsh)
I implore you to someone fix the problem by giving your valuable
suggestion, I stay tuned for your response.
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Received on Mon Oct 31 2022 - 08:30:02 PDT
