Andreas,
Thank you for posting that script.
One of the new features in the PyMOL 1.0 betas is the pseudoatom command
which has a similar behavior.
pseudoatom object-name, selection
show spheres, object-name
In terms of finding the center of mass, try:
center selection
print cmd.get_position()
Dear Felix,
One of the easiest ways to determine whether a point is inside a
triclinic box is by matrix multiplying the coordinates with the
inverse of the box matrix. Then, every point which has coordinates
within [0,1] will be inside the box. Furthermore, every point can be
mapped to the tricli
