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
import networkx as nx
ImportError: No module named networkx
How can I fix this error?
Please give me any advice.
You need to install the networkx Python package. Install a version in the 1.x series, not 2.x, which is not compatible with our script.
Dear Justin,
Thank you very much. It was very helpful.
Best regards,
Miji
Justin Lemkul- I tried all of the options you have mentioned but I still get error message which reads " cannot import gcd from fraction"
Justin Lemkul does the python script, i.e. cgenff_charmm2gmx_py3_nx2.py (for CHARMM36) also works for a different force field such as CHARMM27 ?
if not, where can I find the script for (the respective force field) generating ligand topology files such as .prm and .itp ?
CGenFF does not work with the CHARMM27 files provided with GROMACS, only CHARMM36. The conversion script is not generalized for any other purpose or force field.
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