@article{6aefee3cbd754f15a77b988f4770fbf3,
title = "On-the-fly free energy parameterization via temperature accelerated molecular dynamics",
abstract = "We discuss a method for parametric calculation of free energy functions in arbitrary collective variables using molecular simulations. The method uses a variant of temperature accelerated molecular dynamics to evolve on-the-fly the parameters of the free energy function to their optimum values by minimization of a cumulative gradient error. We illustrate how the method performs using simple examples and discuss its application in the derivation of effective pairwise potentials for multiscale molecular simulations.",
author = "Abrams, {Cameron F.} and Eric Vanden-Eijnden",
note = "Funding Information: This research was supported in part by the National Institutes of Health under Grant Nos. R01AI084117 and R01GM100472 , the National Science Foundation through DMS-0708140 , and the Office of Naval Research through grant N00014-11-1-0345 . Ideas presented here were discussed at the workshop entitled, “Modeling soft matter: Linking multiple length and time scales,” at the Kavli Institute for Theoretical Physics at UCSB (supported in part by the National Science Foundation under Grant No. NSF PHY11-25915 ). The authors thank M. Scott Shell, Matej Praprotnik, and Pep Espa{\~n}ol for useful suggestions.",
year = "2012",
month = sep,
day = "21",
doi = "10.1016/j.cplett.2012.07.064",
language = "English (US)",
volume = "547",
pages = "114--119",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier B.V.",
}