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Ensemble-Based Approaches Ensure Reliability and Reproducibility
Shunzhou Wan1, Agastya P Bhati1, Alexander D Wade1
1Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.
Abstract:
It is increasingly widely recognized that ensemble-based approaches are required to achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose of the present article is to address a frequently raised question: what is the optimal way to perform ensemble simulation to calculate quantities of interest?
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