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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. 8.

Fig. 8

Reaction pathways of alanine dipeptide isomerization using RPATH/restraint method. The kang for the pathway curvature controlling is 100, 1000, 10000 and 20000, for pathways 1~4, respectively. For all the calculations, krms is 100000, and hydrogens are excluded from mass-weighted RMSD measurement. (force constant unit: kcal•mol−1• Å−2)