I find, in file "frcmod.pol3", the following parameters for the POL3 model
NONBON
OW 1.798 0.156
HW 0.0 0.0
My guess is 1.798 = Rmin/2, 0.156 = -Emin, where Rmin and Emin
are defined in the following expression for the van der Waals interaction
vdw(r) = (-Emin) ( (Rmin/r)^12 - (Rmin/r)^6 ) .
Could someone confirm this ?
Thanks.
Wei
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Received on Fri Mar 18 2005 - 18:53:00 PST
