Re: [AMBER] Radii in prmtop

From: case <>
Date: Sun, 29 Apr 2012 17:48:48 -0400

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.)


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Received on Sun Apr 29 2012 - 15:00:03 PDT
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