![]() ![]() Lagardère, Louis Jolly, Luc-Henri Lipparini, Filippo Aviat, Félix Stamm, Benjamin Jing, Zhifeng F.global optimizing via energy surface smoothing, including a Potential Smoothing and Search (PSS) method.fitting of intermolecular potential parameters to structural and thermodynamic data.free energy calculations via free energy perturbation or weighted histogram analysis.full energy surface search via a Conformation Scanning method.location of a transition state between two minima. ![]()
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