TY - JOUR
T1 - On-the-fly free energy parameterization via temperature accelerated molecular dynamics
AU - Abrams, Cameron F.
AU - Vanden-Eijnden, Eric
N1 - 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 Español for useful suggestions.
PY - 2012/9/21
Y1 - 2012/9/21
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2012.07.064
DO - 10.1016/j.cplett.2012.07.064
M3 - Article
AN - SCOPUS:84866260588
VL - 547
SP - 114
EP - 119
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -