[gmx-users] how to convert CGenFF into .itp file?

Albert mailmd2011 at gmail.com
Wed Dec 26 11:35:46 CET 2012


    I found the script charmm2gromacs-pvm.py 
which claimed could convert the output from CGenFF into Gromacs format. 
However, I tried many times and it always failed even with the advices 
from previous thread. This script is trying to generate something like 
what we see in a complete forcefiled folder instead of a single .itp 
file for ligand.

   I am just wondering, how can we convert the output from CGenFF into a 
single .itp file which is similar to the one from Swissparam?

thank you very much

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