OLECULAR DYNAMICS

Note You cannot use the Hxicndcd Hiickel method or any one of th e-SCH m eth ods with theCI option being turn ed on forgeometry optim i/.ation s, m olecular dynam ics sim ulation s or vibrational cal-culations, in the ctirrcrit version ofHypcrChem. 

Before startiu g a in olecular dyri am ics simulation, L-click on Averages in the Molecular Dynamics Option s dialog box. 

An important though demanding book. Topics include statistical mechanics, Monte Carlo simulations, equilibrium and n on -equilibrium m olecular dyn am ics, an alysis of calculation al results, and applications of methods to problems in liquid dynamics. The authors also discuss and compare many algorithms used in force field simulations. Includes a microfiche containing dozens of Fortran-77 subroutines relevant to molecular dynamics and liquid simulations. 

The RRKM theory is a ubiquitous tool for studying dissociation or isomerization rates of molecules as a function of their vibrational energy. Still highly active in the theoretical field, Marcus has tackled such issues as the semiclassical theory for inelastic and reactive collisions, devising reaction coordinates, new tunneling paths, and exploring solvent dynamics effects on unim-olecular reactions in clusters. 

R. S. Dumont,. Chem. Phys., 91, 6839 (1989). Statistical Dynamics and Kinetics of Unim-olecular Processes. 

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