Quantifying Computational Effort Required for Stochastic Averages

J Chem Theory Comput. 2014 Dec 9;10(12):5229-34. doi: 10.1021/ct500792x. Epub 2014 Nov 11.

Abstract

We propose a measure that quantifies the effort needed to compute a given stochastic average, considered in the context of molecular modeling. This "difficulty index" is defined in terms of CPU time, observed uncertainty, and a characteristic scale for the quantity being computed. This metric provides a focus for optimization and comparison of methods and, if applied broadly, could aid understanding of the impact of models, algorithms, implementations, and platforms on performance of molecular modeling techniques.