A second generation multistate empirical valence bond model for proton transport in aqueous systems

Tyler J.F. Day, Alexander V. Soudackov, Martin Čuma, Udo W. Schmitt, Gregory A. Voth

Research output: Contribution to journalArticlepeer-review

Abstract

An improved version of the MS-EVB model for proton transport in water is presented. This version of the model eliminates the need for a charge scaling parameter. This feature allows the model to be employed in long-time microcanonical simulations without exhibiting any significant net energy drift.

Original languageEnglish (US)
Pages (from-to)5839-5849
Number of pages11
JournalJournal of Chemical Physics
Volume117
Issue number12
DOIs
StatePublished - Sep 22 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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