Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics.

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How researchers see this paper

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Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration (2013, methodology): “Multiple simulations can also be used to allow for a quicker filling of the free-energy landscape [147].”
Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0] (2022, background): “Multiple walkers metadynamics A way to reduce the wall-clock time for convergence and make a better usage of modern parallel HPC resources is to employ multiple walkers or replicas [146].”
Scalable molecular dynamics on CPU and GPU architectures with NAMD. (2020, background): “118,119 While it is never possible to formally guarantee a complete ergodic sampling, multiple-walker (MW) strategies, e.g., MW-MtD 128 or MW-ABF, 104,105 are available to address this issue.”
A combined activation mechanism for the glucagon receptor (2020, methodology): “The well-tempered metadynamics simulation was run in the multiple-walkers (60) scheme using 12 walkers at 300 K.”