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. Author manuscript; available in PMC: 2013 Dec 1.
Published in final edited form as: J Chem Theory Comput. 2012 Oct 6;8(12):5092–5106. doi: 10.1021/ct3006826

Figure 12.

Figure 12

TD-ωPBE/6-31G* spectra computed for PYP for the various QM regions based on snapshots from QM/MM dynamics: a) from 193 ps of QM region 1 dynamics (193 snapshots), b) from 77 ps of QM region 2 dynamics (77 snapshots), c) from 26 ps of QM region 3 dynamics (26 snapshots).