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 language | English (US) |
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Pages (from-to) | 5839-5849 |
Number of pages | 11 |
Journal | Journal of Chemical Physics |
Volume | 117 |
Issue number | 12 |
DOIs | |
State | Published - Sep 22 2002 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry