Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems

Mark Tuckerman, Yi Liu, Giovanni Ciccotti, Glenn J. Martyna

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The recently introduced statistical theory of non-Hamiltonian systems was applied to develop a procedure for constructing an appropriate generalization of Hamiltonian phase space analysis. By combining the invariant measure, the conservation laws and a careful reduction of the phase space to the irreducible set, the partition function of these systems was properly constructed. Applications of the new formalism to isothermal isobaric MD, canonical MD, and systems with holonomic and nonholomonic, showed that the approach is capable of predicting nontrivial phase space distributions.

Original languageEnglish (US)
Pages (from-to)1678-1702
Number of pages25
JournalJournal of Chemical Physics
Issue number4
Publication statusPublished - Jul 22 2001


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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