This sets the cumulative maximal atomic shift during optimization that triggers recalculation of the list of atom-atom non-bonded pairs. It should be set in combination withenergy_data.contact_shell.

For soft-sphere overlap, to be absolutely sure that no unaccounted contacts occur,energy_data.update_dynamichas to be equal to (energy_data.contact_shell-maximal_overlap_distance) / 2.maximal_overlap_distanceis equal to the diameter of the largest atom in the model; it is 3.2 Å in the case of the all non-hydrogen atoms model. This distance is theenergy_data.contact_shellvalue if a default is requested. Factor 2 comes from the fact that the moves of both atoms can reduce the distance between them.

Ben Webb 2008-05-05