Bert wrote:
Hi gmx-users,
I wonder if I can add H3O+ (Eigen) and OH- combined with SPC/E water
model into my system. I have not found any available force field
parameters for them in gmx yet, does anyone has itps and gros file for
modeling them? BTW, I do not care about the PH value, and I only treat
them as simple ions. Thanks for your suggestions.
I'm not aware of one. Trying to model hydronium is a pretty flawed thing
to do, since the hydrogens in real water are labile - so the molecule
you'd label as "hydronium" moves much faster than any atoms do. Other
ions don't do this, of course. Since MD water hydrogens are not labile,
the hydronium model wouldn't be one of anything physically recognizable.
You also don't have anywhere near enough waters in a typical simulation
system to get anything like a normal pH, even if there was a suitable
hydronium-hydroxide model.
Mark
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