Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential

Chen, HCA; Fu, HH; Chipot, C; Shao, XG; Cai, WS

Shao, XG; Cai, WS (corresponding author), Nankai Univ, Coll Chem, Res Ctr Analyt Sci, Tianjin Key Lab Biosensing & Mol Recognit,State K, Tianjin 300071, Peoples R China.; Chipot, C (corresponding author), Univ Lorraine, Lab Int Associe, CNRS, F-54506 Vandoeuvre Fes Nancy, France.; Chipot, C (corresponding author), Univ Lorraine, Unite Mixte Rech 7019, Univ Illinois Urbana Champaign, F-54506 Vandoeuvre Fes Nancy, France.; Chipot, C (corresponding author), Univ Illinois, Dept Phys, Urbana, IL 6180

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (7): 3886

Abstract

Amid collective-variable (CV)-based importance-sampling algorithms, a hybrid of the extended adaptive biasing force and the well-tempered metadynamics......

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