Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways

• Published in: The Journal of chemical physics Vol. 147; no. 15; pp. 152718 - 152727
• Main Authors: Templeton, Clark, Chen, Szu-Hua, Fathizadeh, Arman, Elber, Ron
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 21.10.2017; AIP Publishing LLC
• Subjects: Algorithms; Free energy; Mathematical analysis; Organic chemistry; Physics; Special Topic: Reaction Pathways

The calculation of minimum energy or minimum free energy paths is an important step in the quantitative and qualitative studies of chemical and physical processes. The computations of these coordinates present a significant challenge and have attracted considerable theoretical and computational inte...