Moltemplate: ModuleNotFoundError: No module named 'moltemplate'

LAMMPS
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1

Dear all,
I was using Moltemplate to convert a pdb file to a data file for lammps simulation.
I have prepared lt files for all my molecules and system.lt file.
when I ran “moltemplate.sh -pdb model.pdb system.lt”, an error occurred:

moltemplate.sh v2.20.19 2022-2-06
Traceback (most recent call last):
File “/usr/local/bin/lttree_check.py”, line 5, in
from moltemplate.lttree_check import main
ModuleNotFoundError: No module named ‘moltemplate’

I have written two lines in .bashrc file:
export PATH=“$PATH:/home/mewu/Downloads/moltemplate_2023-2-06/moltemplate”
export PATH=“$PATH:/home/mewu/Downloads/moltemplate_2023-2-06/moltemplate/scripts”

And run “which moltemplate.sh” commands, it shows “/usr/local/bin/moltemplate.sh”

Any help would be much appreciated.

2

You need to remove the file (or link) moltemplate.sh from /usr/local/bin and only use the copy on your home.

3

Thanks. This solution worked. I can convert the file successfully.