On Mon, Feb 22, 2021, Vaibhav Dixit wrote:
>The E-difference between two states (1 and 2) is 21 kcal/mol under
>non-periodic and 26 kcal/mol under periodic conditions.
I don't think anyone on the list understands how you are doing the
non-periodic calculation. Maybe we don't need to know. Your description
sounds a lot like a standard thermodynamic integration calculation, where
one computes the average of the energy difference between two (oxidation)
states.
Beyond this, you haven't made the goal of the calculation very clear. Are
you trying to understand what would happen in a really small water droplet
compared to solution? Why is the non-periodic result of interest?
....dac
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Received on Mon Feb 22 2021 - 05:00:02 PST
