[gmx-users] Error in cgenff

[Justin Lemkul]

On 10/13/19 11:58 AM, Suprim Tha wrote:
> I tried to conduct molecular simulation for a protein and a ligand of my
> own choice. The ligand is S-adenosyl methionine. Cgenff is showing an error
> that says unknown sulphur type not supported.
> Please suggest how I should proceed for this type of Sulphur containing
> ligands.

This is not really a GROMACS question, but I will point you to the fact 
that SAM is already a residue in our CHARMM36 port for GROMACS, so 
there's no need for CGenFF at all.

-Justin

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Justin A. Lemkul, Ph.D.
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