Metadynamics method has been widely used to enhance sampling in molecular simulations. Its original form suffers two major drawbacks, poor convergence in complex (especially biomolecular) systems and its serial nature. The first drawback has been addressed by introduction of a convergent variant known as well-tempered metadynamics. The second was addressed by introduction of a parallel multisystem metadynamics referred to as altruistic metadynamics. Here, we combine both approaches into well-tempered altruistic metadynamics. We provide mathematical arguments and trial simulations to show that it accurately predicts free energy surfaces.

Department of Biochemistry and Microbiology University of Chemistry and Technology Technická 5 Prague 6 166 28 Czech Republic

Department of Mathematics University of Chemistry and Technology Technická 5 Prague 6 166 28 Czech Republic

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