Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation

@inproceedings{Kofke2001QuantitativeCA,
  title={Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation},
  author={David A. Kofke and Peter T. Cummings},
  year={2001}
}
The precision of several methods for computing the chemical potential by molecular simulation is investigated. The study does not apply molecular simulation to the analysis but instead works with models of the simulation process. These models enable the variance of the chemical potential to be computed accurately and very quickly and thereby permits the methods (freeenergy perturbation, expanded ensembles, thermodynamic integration, and histogram-distribution methods) to be optimized and… CONTINUE READING