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.
On Mar 25, 2008, at 8:53 AM, Ben Webb wrote:
Daniel Russel wrote:
Does it makes sense to have sphere and non-sphere versions of
nonbonded lists (ones with and without non-zero radii)? I know there
are contexts where you can get away with the latter, but it seems
like
we mostly want spheres and the added confusion and maintenance burden
might overwhelm the advantage. Thoughts? I don't see myself using the
non-sphere version.
How would you propose implementing electrostatics, implicit solvation,
statistical potentials, etc. with the sphere-based list? None of these
have particle radii.
Ben
--
http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle
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