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

[Alessandra Villa]

Hi,

You have to search in literature  for  parameters for Mn ions compatible
with CHARMM36 and with the water model (some ions are parameterized to
reproduce structural, thermodynamics, kinetic properties in water solution).

For example Mn non-bonded parameters can be found *J. Phys. Chem. A* 2006,
110, 2, 691-699, but you should check if they are compatible with your
setting

Best regards
Alessandra


On Thu, Mar 12, 2020 at 5:26 AM Pranav BVN <prathegreat2204 at gmail.com>
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 this?
> --
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