title: Free-energy calculation via mean-force dynamics using a logarithmic energy landscape.
abstract: A method for free-energy calculation based on mean-force dynamics (fictitious dynamics on a potential of mean force) is presented. The method utilizes a logarithmic form of free energy to enhance crossing barriers on a free-energy landscape, which results in efficient sampling of "rare" events. Invoking a conserved quantity in mean-force dynamics, free energy can be estimated on-the-fly without postprocessing. This means that an estimate of the free-energy profile can be locally made in contrast to the other methods based on mean-force dynamics such as metadynamics. The method is benchmarked against conventional methods and its high efficiency is demonstrated in the free-energy calculation for a glycine dipeptide molecule.
authors.affiliation: Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan. t-morishita@aist.go.jp
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Morishita
authors.forename: Satoru G
authors.initials: SG
authors.lastname: Itoh
authors.forename: Hisashi
authors.initials: H
authors.lastname: Okumura
authors.forename: Masuhiro
authors.initials: M
authors.lastname: Mikami
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004735:Energy Transfer; D019277:Entropy; D008962:Models, Theoretical; D013314:Stress, Mechanical