" *pH*is the measurement of the hydrogen ion concentration, [H+]."
There are no H+ ions in traditional MD, and if there were, the MD method
doesn't break and form bonds to reach an equilibrium state, which I
think is what would be needed to calculate pH via time-based simulation.
Bill
On 10/28/16 3:51 AM, Shilpa Gupta wrote:
> Dear Amber Users,
> I am doing traditional MD simulation of a polymer in water as solvent.Is it possible to calculate pH of overall system in traditional MD.Thanks in advance.
>
>
>
>
> From,
> Shilpa Gupta
> Research Scholar
>
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Received on Fri Oct 28 2016 - 04:30:02 PDT
