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Communication: Constrained molecular dynamics for polarizable models

Coretti, A; Bonella, S; Ciccotti, G

Coretti, A (reprint author), Politecn Torino, Dept Math Sci, Corso Duca Abruzzi 24, I-10129 Turin, Italy.

JOURNAL OF CHEMICAL PHYSICS, 2018; 149 (19):

Abstract

A new algorithm to solve numerically the evolution of empirical shell models of polarizable systems is presented. It employs constrained molecular dyn......

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