25 Mar
2008
25 Mar
'08
8:53 a.m.
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
--
ben@salilab.org http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle