13 Dec
2007
13 Dec
'07
7:37 p.m.
Daniel Russel wrote: > Fine with me with a few comments. > > I don't know that counting on pre-optimization perturbation is > reasonable as a degeneracy could arise during an optimization. That > said, in most cases, other forces should cause the two particles to > diverge even if the degenerate distance restraint does not.
Agreed. The probability of two particles ending up in exactly the same position is rather small (unless you have a force pulling them together).
> In Bret's defense, his code returned random derivatives, not a random > score as he snapped the distance to the minimum.
You are, of course, exactly correct.
Ben
--
ben@salilab.org http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle