26 Jan
2009
26 Jan
'09
7:46 a.m.
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
--
ben@salilab.org http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle