[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [IMP-dev] Fix behavior of DistanceRestraint at near-zero distance



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
--
                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle