On Sun, Apr 29, 2012, Jesper Sørensen wrote:
>
> Thanks for the answer, that clears some things up.
> I am still not clear on which radii PBSA uses, because if you set
> radiopt=0, does it then use the "RADII" or the radii based on the A and
> B coefficients? > > %FLAG LENNARD_JONES_ACOEF >
It uses RADII. (But you could easily run a small calculation to check things
like this yourself.)
....dac
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Received on Sun Apr 29 2012 - 15:00:03 PDT
