ArticleThe Journal of chemical physics2016
Bayesian calibration of coarse-grained forces: Efficiently addressing transferability.
Article in The Journal of chemical physics, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Uncertainty Quantification forChemical reviews · 2026Review
- Approaches and Perspective of Coarse-Grained Modeling and Simulation for Polymer-Nanoparticle Hybrid Systems.ACS omega · 2022Review
- Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization.The Journal of chemical physics · 2021Article
- Model reduction of rigid-body molecular dynamics via generalized multipole potentials.Physical review. E · 2019Article
- Towards a priori uncertainty quantification in coarse-grained molecular dynamics: Generalized multipole potentials.AIAA journal. American Institute of Aeronautics and Astronautics · 2019Article
- Review
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics. In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty quantification and numerical analysis, to address this problem. The key idea behind our approach is to introduce a Bayesian correction algorithm that uses functional derivatives of CG simulations to rapidly and inexpensively recalibrate initial estimates f0 of forces anchored by standard methods such as force-matching. Taking density-temperature relationships as a running example, we demonstrate that this algorithm, in concert with various interpolation schemes, can be used to efficiently compute physically reasonable force curves on a fine grid of state-points. Importantly, we show that our workflow is robust to several choices available to the modeler, including the interpolation schemes and tools used to construct f0. In a related vein, we also demonstrate that our approach can speed up coarse-graining by reducing the number of atomistic simulations needed as inputs to standard methods for generating CG forces.
Identifiers
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Registered trials
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