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

[Peter C. Lai]

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:
> hello:
> 
>     I found the script charmm2gromacs-pvm.py 
> <http://www.gromacs.org/@api/deki/files/185/=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
> best
> Albert
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