Rethinking Metadynamics: from Bias Potentials to Probability Distributions.

@article{Invernizzi2020RethinkingMF,
  title={Rethinking Metadynamics: from Bias Potentials to Probability Distributions.},
  author={Michele Invernizzi and M. Parrinello},
  journal={The journal of physical chemistry letters},
  year={2020}
}
Metadynamics is an enhanced sampling method of great popularity, based on the on-the-fly construction of a bias potential that is function of a selected number of collective variables. We propose here a change in perspective that shifts the focus from the bias to the probability distribution reconstruction, while keeping some of the key characteristics of metadynamics, such as the flexible on-the-fly adjustments to the free energy estimate. The result is an enhanced sampling method that… Expand
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References

SHOWING 1-10 OF 64 REFERENCES
Metadynamics with Adaptive Gaussians.
  • 117
  • PDF
Girsanov reweighting for metadynamics simulations.
  • 20
  • PDF
Making the Best of a Bad Situation: A Multiscale Approach to Free Energy Calculation.
  • 9
  • PDF
Well-tempered metadynamics converges asymptotically.
  • 152
  • PDF
Variational approach to enhanced sampling and free energy calculations.
  • 125
  • PDF
Designing free energy surfaces that match experimental data with metadynamics.
  • 36
...
1
2
3
4
5
...