On QM/MM and MO/MO cluster calculations of all-atom anisotropic displacement parameters for molecules in crystal structures

Dittrich, B.; Pfitzenreuter, S.; Hübschle, C.B.

doi:10.1107/S0108767311037974

Figure 2
SCHAKAL representations (Keller & Pierrard, 1999

) of the clusters of (a) L-alanine, (b) L-cysteine and (c) L-threonine (left to right) used in most of the optimizations consisting of 15 molecules each. The respective unit cells are included. The central molecule which is geometry optimized is highlighted.