Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 121, Issue 15, Pages 3676-3685Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.6b10055
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Funding
- Laboratoire International Associe CNRS-UIUC
- European Research Council under the European Union's Seventh Framework Programme ERC [614492]
- French National Research Agency [ANR-14-CE23-0012]
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We report a theoretical description and numerical tests of the extended-system adaptive biasing force method (eABF), together with an unbiased estimator of the free energy surface from eABF dynamics. Whereas the original ABF approach uses its running estimate of the free energy gradient as the adaptive biasing force, eABF is built on the idea that the exact free energy gradient is not necessary for efficient exploration, and that it is still possible to recover the exact free energy separately with an appropriate estimator. eABF does not directly bias the collective coordinates of interest, but rather fictitious variables that are harmonically coupled to them; therefore is does not require second derivative estimates, making it easily applicable to a wider range of problems than ABF. Furthermore, the extended variables present a smoother, coarse-grain-like sampling problem on a mollified free energy surface, leading to faster exploration and convergence. We also introduce CZAR, a simple, unbiased free energy estimator from eABF trajectories. eABF/CZAR converges to the physical free energy surface faster than standard ABF for a wide range of parameters.
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