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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 67: Polymer and Molecular Dynamics, Friction and Rheology

CPP 67.7: Vortrag

Freitag, 5. April 2019, 11:30–11:45, H13

Accelerating molecular dynamics simulations with population annealing — •Henrik Christiansen¹, Martin Weigel², and Wolfhard Janke¹ — ¹Institut für Theoretische Physik, Universität Leipzig, Postfach 100 920, 04009 Leipzig, Germany — ²Applied Mathematics Research Centre, Coventry University, Coventry CV1 5FB, England

We adapt Population Annealing to Molecular Dynamics simulations and demonstrate its ability to accurately simulate systems with rugged-free energy landscapes. For this we simulate the folding of met-enkephalin, a short peptide commonly used to test the performance of algorithms. A comparison with Parallel Tempering, the de facto standard for the simulation of complex systems with a rugged free-energy landscape using Molecular Dynamics, is presented. Further, we show that it is possible to use adaptive temperature steps in Population Annealing, i.e., the temperature set has not to be known beforehand, like in Parallel Tempering, but can be determined on-the-fly.