From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation

By Pavel V. Afonine, Paul D. Adams, Alexandre Urzhumtsev. 2018

8 citations recorded by the source corpus.

The values of anisotropic atomic displacement parameters (ADPs) that correspond to concerted motions can be obtained from refined TLS matrices analytically or numerically. The difference between the ADPs obtained using these two methods can be used to assess the results of TLS refinement.

Subfields: Materials Chemistry, Physical and Theoretical Chemistry