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

[金 瑞涛]

Greetings Miji

That means you need to install netwokx.
Try pip install networkx. if you still get other problem, it might caused by the lasted networkx, try the old version if other problem occurs, unless you are still missing other module.

regards

Riotto



Sent from my Samsung Galaxy smartphone.


-------- Original message --------
From: Мижээ Батсайхан <b.mijiddorj at gmail.com>
Date: 26/1/18 2:44 pm (GMT+10:00)
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] How to convert charmm str to itp file?

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.


Miji
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