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.
Has anyway come across this issue before?
thanks,
Keren.