Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Trnka, T; Tvaroska, I; Koca, J, 2018: Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14(1), p. 291 - 302, doi: 10.1021/acs.jctc.7b00870