can you run those commands and show the results?
1. type python
2. echo $PATH
3. echo $LD_LIBRARY_PATH
> -----原始邮件-----
> 发件人: "ABDELATIF MESSAOUDI via AMBER" <amber.ambermd.org>
> 发送时间: 2024-08-26 17:03:49 (星期一)
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: [AMBER] MMGBSA Calculation Python --version
>
> Dear Amber Users
>
>
> I am running MM-GBSA calculations on a tetrameric protein using
> MMPBSA.py.MPI.
>
>
> I am getting an error message that mentions:
>
>
> (base) nabil.nabil-Lenovo-ideapad-110-15ISK:~/+Analyse$ 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
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
>
http://lists.ambermd.org/mailman/listinfo/amber
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Received on Mon Aug 26 2024 - 03:00:01 PDT
