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![[Figure 2]](ag5040fig2mag.jpg)
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Figure 2
Flow chart of the ComQumX-2QM program. S11, S12 and S2 denote systems 11, 12 and 2 (system 2 is all atoms outside systems 11 and 12). Steps in bold constitute the actual ComQumX-2QM interface. Steps in italics are performed by the crystallographic refinement program, whereas those underlined are run by the QM program. The whole procedure is driven by a Linux shell script. |
![[Figure 2]](ag5040fig2.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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