[gmx-users] force field parameters for hydronium
darth.vasya at gmail.com
Mon Apr 28 19:15:22 CEST 2008
2008/4/28 Mark Abraham <Mark.Abraham at anu.edu.au>:
> 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.
I actually seem to remember reading something about some dissociative water
models that could exchange protons between molecules, so that one could
really have something like a pH in the simulation... doesn't really account
for the quantum stuff like tunneling, though :)
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