Simulating Met-Enkephalin With Population Annealing Molecular Dynamics

Abstract Met-enkephalin, one of the smallest opiate peptides and an important neuro-transmitter, is a widely used benchmarking problem in field molecular simulation. Through its range possible low-temperature conformations separated by free-energy barriers it was previously found to be hard thermalize using straight canonical dynamics simulations. Here, we demonstrate how can use recently proposed population annealing scheme overcome these difficulties. We show multi-histogram reweighting allows accurately estimate density states system hence derive estimates such as potential energy quasi continuous functions temperature. further investigate surface function end-to-end distance radius-of-gyration observe two distinct basins attraction.