On Wed, Jan 17, 2007, Austin B. Yongye wrote:
>
> gaff.dat and parm99.dat have vdW parameters, but I think polarizabilities
> were included in the development of those parameters?
Neither gaff.dat nor parm99.dat are for polarizable potentials. My guess is
that the gaff.dat value is likely to be based on more experience with
chlorine-containing compounds than is parm99, but I am no expert here.
....dac
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Received on Sun Jan 21 2007 - 06:07:14 PST
