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20052026
most citedAdaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly

430 citations · 1.3k across the 16 of their papers we have counts for

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physics.comp-ph2021

Accelerated Simulations of Molecular Systems through Learning of their Effective Dynamics

Pantelis R. Vlachas, Julija Zavadlav, Matej Praprotnik +1

Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing t…

physics.comp-ph2018★ 33 cited

Adaptive Resolution Molecular Dynamics Technique: Down to the Essential

Christian Krekeler, Animesh Agarwal, Christoph Junghans +2

We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a for…