> ... I am slightly confused about which specific vdw radius I
> should use. I think I want to try with r*=1.93 and e=0.1, but I want
> to double check with you to get it right. Could you please just verify
> that this is correct?
>
> thus, my frcmod file would be like this:
>
> MASS
> K+ 39.10 1.060 potassium
>
> NONBON
> K+ 1.93 0.1
That is correct for K+ in contact with solute oxygens.
Bill
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Received on Sun Jun 15 2008 - 06:08:16 PDT
