Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations.¶

Grossfield, A., Patrone, P. N., Roe, D. R., Schultz, A. J., Siderius, D., & Zuckerman, D. M. (2018). Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations. Living Journal of Computational Molecular Science.

Type: Journal article
Intellectual base: Primary research
Year: 2018
DOI: 10.33011/livecoms.1.1.5067
Link: https://www.nist.gov/publications/best-practices-quantification-uncertainty-and-sampling-quality-molecular-simulations

Cited by¶

1 citation across 1 artifact.

Domain-specific¶

Molecular Dynamics
- Both can estimate equilibrium properties, and both require sampling diagnostics, but their transition mechanisms and dynamical interpretations differ.

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