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- W2899992883 abstract "As standard unbiased molecular dynamics (MD) simulations become impractical for sampling rare events, targeted MD employs a moving distance constraint to enforce rare transitions along some reaction coordinate x. To calculate free energy profiles from these nonequilibrium simulations via Δ G( x) = W( x) - Wdiss( x), apart from the (readily obtained) work W( x) performed on the system, the dissipated work Wdiss( x) is also required. By employing a second-order cumulant expansion of Jarzynski's equality combined with an analysis within Langevin theory, the dissipated work can be expressed via a nonequilibrium friction coefficient ΓNEQ( x) that may be calculated on-the-fly from constraint force fluctuations. Adopting the ion dissociation of NaCl in water as a test system, this friction correction is shown to result in accurate free energy profiles, even for a modest number of simulations and at high constraint velocities. As a bonus, the analysis of ΓNEQ( x) may yield valuable insight into the microscopic mechanism of friction." @default.
- W2899992883 created "2018-11-16" @default.
- W2899992883 creator A5048297803 @default.
- W2899992883 creator A5080826619 @default.
- W2899992883 date "2018-11-08" @default.
- W2899992883 modified "2023-09-29" @default.
- W2899992883 title "Targeted Molecular Dynamics Calculations of Free Energy Profiles Using a Nonequilibrium Friction Correction" @default.
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- W2899992883 doi "https://doi.org/10.1021/acs.jctc.8b00835" @default.
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