On Thu, Sep 28, 2017 at 9:59 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> I think that is probably because ff14SB was not yet available when the worm
> from those papers was being done.
>
Correct, and technically if the FF changes, then the reference energies
need to be rederived. It's certainly possible that the FF changes are
small enough that they will be indistinguishable from the originals from
ff10/ff99SB. However, it's impossible to definitively demonstrate that
without doing all the work necessary to rederive the reference energies,
anyway.
HTH,
Jason
--
Jason M. Swails
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Received on Sun Oct 01 2017 - 20:30:03 PDT
