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Transition path sampling shooting moves

Proton transfer in the protonated water trimer has been studied extensively with transition path sampling using empirical and ab initio models [10,15], In these studies, shooting moves were implemented by using momentum displacements dp only. Since in the classical limit an isolated cluster evolves at constant energy E according to Newton s equation of motion, the simulations were carried out in the microcanonical ensemble, that is, p x) oc d[E — H(x)]. Furthermore, the dynamics conserves the total linear momentum P and the total angular momentum L. Thus the complete distribution of initial conditions is... [Pg.23]

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Path sampling

Transition path sampling

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