Adaptive Biasing Potential Method

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Introduction

The Adaptive Biasing Potential (ABP) method implemented in PMFLib follows the mollified density-of-states formulation [1]. During the simulation, the method accumulates a smoothed population of the selected collective variables and uses it to construct an adaptive biasing force. The directly obtained free-energy estimate is therefore the mollified free energy, not the exact free energy surface. To recover the final free energy, the mollification error must be removed by post-processing, typically via deconvolution. In PMFLib, this correction and reconstruction of the free-energy profile are performed with the abp-energy utility.

Documentation

• ABP:Controls
• ABP:Collective Variables
• ABP:Multiple Walker Approach
• ABP:Files
• ABP:Utilities
• ABP:Examples

References

(1) Dickson, B. M.; Legoll, F.; Lelièvre, T.; Stoltz, G.; Fleurat-Lessard, P. Free Energy Calculations: An Efficient Adaptive Biasing Potential Method. J. Phys. Chem. B 2010, 114 (17), 5823–5830. https://doi.org/10.1021/jp100926h.