[gmx-users] convert charmm .str file into .itp file?

Muthusankar muthubioinf at gmail.com
Fri Dec 13 11:37:35 CET 2019


Dear gromacs users,
I have generated lig.str file using cGenff server. I tried to convert
lig.str file to lig.itp file.
I tried as the following command using cgenff_charmm2gmx_py2.py:
python cgenff_charmm2gmx_py2.py LIG 11994-compound.mol2 ligand.str
charmm36-jul2017.ff

i got the error:
Traceback (most recent call last):
  File "cgenff_charmm2gmx_py2.py", line 978, in <module>
    if(float(nx.__version__) > 1.11):
ValueError: invalid literal for float(): 1.8.1

*Note:*
Protein-ligand complex (Justin A. Lemkul) tutorial has recommended
*"cgenff_charmm2gmx.py"* to execute the program. I couldn't download the
file.
Please guide me how to download this file and how to convert the file.

Thanks

-- 
With regards
*Muthu Sankar Aathi*
*ICMR Post-Doctoral Fellow (ICMR-PDF),*
ICMR-National Institute for Research in Reproductive Health (NIRRH),
Parel, Mumbai-400 012, India.

Email: muthubioinf at gmail.com
Mobile No.  +91 9080444540


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