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