Daniel Russel wrote: > Sorry, better answer: > You don't care about the radii for electrostatics, so you just ignore it > when you pick your maximum search distance. The radius has nothing to do > with energy evaluations, just with searches for nearby pairs.
Of course - but the radius attribute is used for both purposes. It seems weird to require the user to specify a dummy radius attribute for electrostatics (which, as you say, isn't needed for the actual energy evaluation) just to make the nonbonded list work. Plus, I imagine the nonbonded list can be made more efficient if it knows that all "spheres" are the same (e.g. have zero radius). So either we keep both sphere and non-sphere nonbonded lists, or the implementation can be asked to ignore the radii (not sure what your earlier email meant, but perhaps taking a FloatKey* and having NULL mean "ignore radius").
Ben