Hi Dave,
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
Maybe others know this answer too?
Best,
Jesper
On Apr 28, 2012, at 7:25 PM, case wrote:
>>
>> What does PBSA do when you supply it with a prmtop file? Use the vdW
>> radii or the "intrinsic electrostatic radii" (unless of course you ask
>> it for TYL06 radii).
>
> Depends on the radiopt parameter; when radiopt=0, it uses whatever radii are in
> the prmtop file.
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Received on Sun Apr 29 2012 - 11:30:03 PDT
