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Modeling Condensed-Phase Chemistry Through Molecular Dynamics Simulation
July/August 2003 (vol. 5 no. 4)
pp. 31-35
Srinivasan S. Iyengar, University of Utah
Christian J. Burnham, University of Utah
Matt K. Petersen, University of Utah
Gregory A. Voth, University of Utah

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.

Citation:
Srinivasan S. Iyengar, Christian J. Burnham, Matt K. Petersen, Gregory A. Voth, "Modeling Condensed-Phase Chemistry Through Molecular Dynamics Simulation," Computing in Science and Engineering, vol. 5, no. 4, pp. 31-35, July-Aug. 2003, doi:10.1109/MCISE.2003.1208639
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