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Issue No.04 - July/August (2003 vol.5)
pp: 31-35
Christian J. Burnham , University of Utah
Srinivasan S. Iyengar , University of Utah
Gregory A. Voth , University of Utah
<p>The challenges and problems involved in simulating condensed-phase dynamics, particularly for systems involving cleavage and formation of chemical bonds are substantial. The authors describe two methods for simulating protonated liquid water and condensed-phase reaction dynamics, in which the commonly used multi-atom empirical force fields are inadequate.</p>
Christian J. Burnham, Srinivasan S. Iyengar, Gregory A. Voth, "Modeling Condensed-Phase Chemistry Through Molecular Dynamics Simulation", Computing in Science & Engineering, vol.5, no. 4, pp. 31-35, July/August 2003, doi:10.1109/MCISE.2003.1208639
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