Keren Lasker wrote:
> Lets say I have two proteins A and B and I want to calculate a distance
> restraint between them.
> Usually it would be preferable to calculate the distance restraint
> between their centroids.
> However, their centroids are derived from the positions of their atoms.
> So - even if I calculate the centroids of the protein particle and add
> XYZ attributes, the calculating of the distance restraint will be true
> for the first time - but the state of the XYZ attributes of the protein
> particles should be updated according to the atom positions.
One option is to use a GravityCenterScoreState to keep each gravity
center particle at the center of mass of its parent particles.
Ben
--
http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle