Wan, Shunzhou;
Bhati, Agastya P;
Wade, Alexander D;
Coveney, Peter V;
(2023)
Ensemble-Based Approaches Ensure Reliability and Reproducibility.
Journal of Chemical Information and Modeling
10.1021/acs.jcim.3c01654.
(In press).
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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?
| Type: | Article |
|---|---|
| Title: | Ensemble-Based Approaches Ensure Reliability and Reproducibility |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jcim.3c01654 |
| Publisher version: | https://doi.org/10.1021/acs.jcim.3c01654 |
| Language: | English |
| Additional information: | This publication is licensed under CC-BY 4.0. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10181975 |
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