Analysis of an adaptive biasing force method based on self-interacting dynamics
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Abstract: This article fills a gap in the mathematical analysis of Adaptive Biasing algorithms, which are extensively used in molecular dynamics computations. Given a reaction coordinate, ideally, the bias in the overdamped Langevin dynamics would be given by the gradient of the associated free energy function, which is unknown. We consider an adaptive biased version of the overdamped dynamics, where the bias depends on the past of the trajectory and is designed to approximate the free energy. The main result of this article is the consistency and efficiency of this approach. More precisely we prove the almost sure convergence of the bias as time goes to infinity, and that the limit is close to the ideal bias, as an auxiliary parameter of the algorithm goes to . The proof is based on interpreting the process as a self-interacting dynamics, and on the study of a non-trivial fixed point problem for the limiting flow obtained using the ODE method.
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Cited in
(10)- Longtime convergence of the temperature-accelerated molecular dynamics method
- Enhanced sampling of multidimensional free-energy landscapes using adaptive biasing forces
- Convergence of metadynamics: discussion of the adiabatic hypothesis
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- An automatic adaptive importance sampling algorithm for molecular dynamics in reaction coordinates
- The adaptive biasing force algorithm with non-conservative forces and related topics
- Long-time convergence of an adaptive biasing force method
- Numerical Methods for Calculating the Potential of Mean Force
- Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias
- Convergence analysis of adaptive biasing potential methods for diffusion processes
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