Ensemble-Based Approaches Ensure Reliability and Reproducibility
| Authors |
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| Publication date | 27-11-2023 |
| Journal | Journal of Chemical Information and Modeling |
| Volume | Issue number | 63 | 22 |
| Pages (from-to) | 6959-6963 |
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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? |
| Document type | Review article |
| Language | English |
| Published at | https://doi.org/10.1021/acs.jcim.3c01654 |
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Ensemble-Based Approaches Ensure Reliability and Reproducibility
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