Exploring High Dimensional Free Energy Landscapes: Temperature Accelerated Sliced Sampling

Abstract

Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective variables, which severely limits the predictive power of the enhanced sampling approaches. Here we propose a method called Temperature Accelerated Sliced Sampling (TASS) that combines temperature accelerated molecular dynamics with umbrella sampling and metadynamics to sample the collective variable space in an efficient manner. The presented method can sample a large number of collective variables and is advantageous for controlled exploration of broad and unbound free energy basins. TASS is also shown to achieve quick free energy convergence and is practically usable with ab initio molecular dynamics techniques.

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• Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
• PLUMED: a portable plugin for free-energy calculations with molecular dynamics
• Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
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Cited by in corpus (6)

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• Reaction Coordinates for Conformational Transitions using Linear Discriminant Analysis on Positions
• Kinetic reconstruction of free energies as a function of multiple order parameters
• Improving the Exploration of High Dimensional Free Energy Landscape by a Combination of Temperature Accelerated Sliced Sampling and Parallel Biasing
• Mean Force Based Temperature Accelerated Sliced Sampling: Efficient Reconstruction of High Dimensional Free Energy Landscapes