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Figure 1
Comparison of the matrices UTLS calculated for an atomic model analytically (see the text for details) and the matrices calculated from the ensemble models (Uensemble) as a function of the number of models generated. The mean relative difference between the elements of the two sets of matrices is defined as [{\big({\textstyle\sum_n {\big| {|{U_{TLS}}| + | {U_{\rm ensemble}} |} \big|} }\big)^{ - 1}}] [\times\ \big({2\textstyle\sum_n {| {U_{TLS} - U_{\rm ensemble}} |}}\big)] where the sums are calculated over all atoms and over all six elements of each pair of U matrices.

Journal logoSTRUCTURAL
ISSN: 2059-7983
Volume 72| Part 9| September 2016| Pages 1073-1075
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