[gmx-users] Parametrization of Mn(ii) in charmm force field

[Justin Lemkul]

On 2/16/20 11:32 AM, Pranav BVN wrote:
> Greetings,
> I'm searching for a method to use Mn(ii) ions in a protein ligand
> simulation using charmm-36 ff in gromacs. But I donot seem to get any entry
> in ffnonbonded.itp in the charmm36-all-atom-ff directory. Is there any way
> to run the simulation with Mn using charmm36? Is there any way to
> achieve my goal?

Nonbonded (LJ) parameters can be found here: dx.doi.org/10.1021/jp309150r

Parameters for covalent linkage to His can be found here (in the SI): 
https://aac.asm.org/content/61/11/e01572-17

-Justin

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Justin A. Lemkul, Ph.D.
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