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. Author manuscript; available in PMC: 2013 Mar 21.
Published in final edited form as: J Chem Theory Comput. 2012 Sep 27;8(12):5035–5051. doi: 10.1021/ct3006248

Fig. 13.

Fig. 13

β-alanine intramolecular condensation reaction approximate transition states from NEB calculations using 20 replicas. Four calculations with different force constant k (kcal•mol−1• Å−2): yellow, pathway 1, k=10, mass-weight; green, pathway 2, k=100, mass-weight; blue, pathway 3, k=10, additional weight on migration hydrogen; red, pathway 4, k=100, additional weight on migration hydrogen; gray: the TS obtained from QM calculation.