TLS Motion Determination
TLSMD finds the optimal 1-group TLS model (trivial), the optimal 2-group TLS model, and so on up to a default of 20 TLS groups total. t does this by partitioning the protein chains into multiple segments that are modeled as rigid bodies undergoing TLS (Translation/Libration/Screw) vibrational motion. It generates all possible partitions up to a specified maximum number of TLS groups. Each trial partition is evaluated by how well it predicts the observed atomic displacement parameters (ADPs, "thermal parameters") that came out of crystallographic refinement.
Documentation, Other Resources
J Painter & E A Merritt (2006) J. Appl. Cryst. 39, 109-111
Last modified: 09/20/07