On Fri, Nov 18, 2016, Pengfei Li wrote:
>
> I am doing some SASA calculations now. There are different GB atomic
> radii settings in LEaP. For only calculating SASA but not doing GB
> energy calculation, which set of GB atomic radii is best to use? Thanks!
Everything depends on why you are doing SASA calculations, and what use you
intend to make of the results. Is this for the "SA" part of GBSA? Then we
almost always use the same radii as were used for the GB part.
If you want "standard" SASA results (e.g. to be compatible with what most
people use), the bondi radii are probably the best.
....dac
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Received on Fri Nov 18 2016 - 10:30:02 PST
