Evaluating the Accuracy of the Quasiharmonic Approximation.

@article{Chang2005EvaluatingTA,
  title={Evaluating the Accuracy of the Quasiharmonic Approximation.},
  author={Chia-En Chang and Wei Chen and Michael K. Gilson},
  journal={Journal of chemical theory and computation},
  year={2005},
  volume={1 5},
  pages={1017-28}
}
The quasiharmonic approximation (QH) allows the configurational entropy of a molecule to be estimated on the basis of a molecular dynamics simulation, through construction of a Gaussian probability distribution of conformations with variances equal to those provided by the simulation. At its introduction in 1981, the QH method was successfully applied to simple molecular systems with only one highly occupied energy well, and fluctuations were analyzed in a system of internal bond-angle-torsion… CONTINUE READING