Abstract
In this paper, we propose an improvement of the adaptive biasing force (ABF) method, by projecting the estimated mean force onto a gradient. We show on some numerical examples that the variance of the approximated mean force is reduced using this technique, which makes the algorithm more efficient than the standard ABF method. The associated stochastic process satisfies a nonlinear stochastic differential equation. Using entropy techniques, we prove exponential convergence to the stationary state of this stochastic process.
| Original language | English |
|---|---|
| Pages (from-to) | 55-82 |
| Number of pages | 28 |
| Journal | SMAI Journal of Computational Mathematics |
| Volume | 1 |
| DOIs | |
| Publication status | Published - 1 Jan 2015 |
Keywords
- Adaptive biasing force
- Free energy
- Helmholtz projection
- Variance reduction
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