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. Author manuscript; available in PMC: 2020 May 14.
Published in final edited form as: J Chem Theory Comput. 2019 Apr 2;15(5):3056–3065. doi: 10.1021/acs.jctc.9b00028

Figure 2:

Figure 2:

The QM (red), MM (gray), boundary (blue), pseudo (green), and active (light orange) atoms during NEB and QSM path optimizations for di–Asp test case.