Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 5, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3545069
Keywords
-
Ask authors/readers for more resources
Calibration of forcefields for molecular simulation should account for the measurement uncertainty of the reference dataset and for the model inadequacy, i.e., the inability of the forcefield/simulation pair to reproduce experimental data within their uncertainty range. In all rigour, the resulting uncertainty of calibrated force-field parameters is a source of uncertainty for simulation predictions. Various calibration strategies and calibration models within the Bayesian calibration/prediction framework are explored in the present article. In the case of Lennard-Jones potential for Argon, we show that prediction uncertainty for thermodynamical and transport properties, albeit very small, is larger than statistical simulation uncertainty. (C) 2011 American Institute of Physics. [doi:10.1063/1.3545069]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available