Monte Carlo Simulation
MC techniques applied to molecular simulation
Almost always involves a Markov process
- move to a new configuration from an existing one according to a well-defined transition probability
Simulation procedure
- generate a new “trial” configuration by making a perturbation to the present configuration
- accept the new configuration based on the ratio of the probabilities for the new and old configurations, according to the Metropolis algorithm
- if the trial is rejected, the present configuration is taken as the next one in the Markov chain
- repeat this many times, accumulating sums for averages