This sounds like an installation error or perhaps your environment it not
set properly. Did the installation test cases pass?
On Mon, Oct 31, 2022, 10:26 AM Subramanian Boopathi via AMBER <
amber.ambermd.org> wrote:
> 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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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Mon Oct 31 2022 - 09:00:03 PDT
