Monte Carlo simulation trajectory space calculations

A sequence of successive configurations from a Monte Carlo simulation constitutes a trajectory in phase space with HyperChem, this trajectory may be saved and played back in the same way as a dynamics trajectory. With appropriate choices of setup parameters, the Monte Carlo method may achieve equilibration more rapidly than molecular dynamics. For some systems, then, Monte Carlo provides a more direct route to equilibrium structural and thermodynamic properties. However, these calculations can be quite long, depending upon the system studied. 

Monte Carlo simulations An alternative strategy to calculate thermodynamic properties is to explicitly follow the trajectory of a magnetic system by a computer simulation of the system. Along such trajectory, the system will adopt many conformations with different energy, magnetization and other microscopic observables. If the sampling of the conformational space is done correctly, a good estimate of the partition function can be made and with this all type of thermodynamic functions can be calculated. 

Solvent properties, transition state trajectory, future research issues, 232-233 Space inversion symmetry (P) ab initio calculations, 253—259 barium fluroide molecules, 256-259 ytterbium molecule, 254—256 electric dipole moment search, 241-242 nonconservation, 239—241 Spatial neighbor tables, Monte Carlo heat flow simulation, 68—70... 

One of the biggest limitations of current molecular dynamics calculations is that trajectories can only be followed for around 100 ps with reasonable computation times. This short time scale complicates the observation of activated phenomena and makes the method sensitive to the choice of initial conditions, since the simulation may not run long enough to adequately sample configuration space. 100 ps is far too short to model dynamics that affect the NMR lineshape, for which the time scale is typically on the order of a ms. As demonstrated by Thomas and coworkers 132 and others, hybrid approaches employing Monte Carlo methods and other methods in addition to molecular dynamics can extend these simulations to longer effective time scales. 

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