[gmx-developers] SASA / VDW radii

Berk Hess gmx3 at hotmail.com
Tue Aug 17 10:27:47 CEST 2004


>Do you think it is a problem to replace the old values by the ones from

Replacing doesn't help as g_sas uses hardcoded radii.
But since there are hardcoded we could have different sets of radii
implemented. You could add the MSMS ones and make an enum
option that selects the different sets.
But maybe it would also be useful if the user could additionally
set the radii himself?


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