ArticleJournal of chemical information and modeling2025
KUTE: Green-Kubo Uncertainty-Based Transport Coefficient Estimator.
Article in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Recovering Pressure-Independent Dilute-Gas Thermal Conductivity from Molecular Dynamics: Green-Kubo Sampling Sensitivity and NEMD Finite-Size Effects.Nanomaterials (Basel, Switzerland) · 2026Article
- MDTransport: A Modular, Open-Source, Extensible Python Tool for Computing Transport Properties from GROMACS and LAMMPS Simulations.Journal of chemical information and modeling · 2026Article
- Lessons Learned on Obtaining Reliable Conductivity Estimates From Molecular Dynamics Simulations.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Accelerating First-Principles Molecular-Dynamics Thermal Conductivity Calculations for Complex Systems.Journal of chemical theory and computation · 2026Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
An algorithm for the calculation of transport properties from molecular dynamics simulations, kute, is introduced. The method estimates the integrals from the Green-Kubo theorem, taking into account the uncertainties of the correlation functions in order to eliminate arbitrary cutoffs or external parameters whose values could alter the result. In this contribution, the performance of kute is tested against other popular methods for the case of a protic ionic liquid for a variety of transport properties. It is found that kute achieves the same degree of accuracy as the equivalent formulation of the Einstein relations while performing better than other methods to calculate transport properties using Green-Kubo methods.
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Registered trials
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