[gmx-users] how to add hydrogen ions

[Mark Abraham]

On 3/02/2011 9:18 PM, Olga Ivchenko wrote:
> Dear Gromacs Users,
>
> I would like to replace some of my water molecules with H+ ions, or 
> add hydrogen ions to my water box. Please could you advice me how to 
> do it?

I'm not aware of any force field that implements hydrogen cation 
(because it is unphysical) or hydronium cation (because it would 
immediately take you to an impossible pH, and also not be a sound model 
of hydrogen transfer in real water).

Mark