On Thu, Sep 14, 2017, Hadházi Ádám wrote:
>
> Well, I fell uncertainties about the answers. I guess, at the moment, AMBER
> and the implemented theory (TI) is not suitable for this type of
> calculation in a robust manner.
That would not be at all my conclusion; Amber users do this sort of
calculation all the time. Some cautions are required, especially if you
have a smallish box or if you need very high accuracy. Note that statistical
uncertainties are often larger than the expected errors (< 1 kcal/mol) being
talked about in these posts.
....dac
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Received on Thu Sep 14 2017 - 08:30:02 PDT
