[gmx-users] how to convert CGenFF into .itp file?
Peter C. Lai
pcl at uab.edu
Wed Dec 26 12:18:29 CET 2012
You don't. CGenFF is a forcefield, like CHARMM36. You install it, add rtp
entries then use pdb2gmx to generate a ligand's topology .itp file....
On 2012-12-26 11:35:46AM +0100, Albert wrote:
> 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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