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Modeling condensed-phase chemistry through molecular dynamics simulation

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4 Author(s)
Iyengar, S.S. ; Utah Univ., Salt Lake City, UT, USA ; Burnham, C.J. ; Petersen, M.K. ; Voth, G.A.

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.

Published in:

Computing in Science & Engineering  (Volume:5 ,  Issue: 4 )