Issue No. 04 - July/August (2003 vol. 5)
Srinivasan S. Iyengar , University of Utah
Christian J. Burnham , University of Utah
Matt K. Petersen , 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>
G. A. Voth, M. K. Petersen, S. S. Iyengar and C. J. Burnham, "Modeling Condensed-Phase Chemistry Through Molecular Dynamics Simulation," in Computing in Science & Engineering, vol. 5, no. , pp. 31-35, 2003.