[gmx-users] How to convert charmm str to itp file?

Мижээ Батсайхан b.mijiddorj at gmail.com
Fri Jan 26 04:43:30 CET 2018

Dear Experts,

I generated LIG.str file using CGenFF for a specific molecule. I would like
to use GROMACS package. I tried to convert LIG.str file to LIG.itp file. I
tried as following command using cgenff_charmm2gmx.py:

./cgenff_charmm2gmx.py LIG LIG.mol2 LIG.str charmm36

I got following error:

Traceback (most recent call last):
File "./cgenff_charmm2gmx.py", line 47, in <module>
import networkx as nx
ImportError: No module named networkx

How can I fix this error?
Please give me any advice.


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