GPU Based Molecular Dynamics Simulations of Polymer Rings in Concentrated Solution: Structure and Scaling

Abstract

We report on equilibrium properties of a concentrated solution of non-concatenated ring polymers by Molecular dynamics simulations using HooMD-blue, a fast implementation on graphics processor units (GPUs). We are able to identify the intermediate scaling regime for the radius of gyration Rg ∝ N as well as indication for a crossover to Rg ∝ N for rings with chain length N in our fully flexible off-lattice polymer model. This crossover takes place between a ring size of 2500 and 7500 monomers for monomer density ρ = 0.5. Our results are in agreement with recent studies for lattice and stiff off-lattice models and show once again that this scaling is not model dependent at all. Furthermore this study demonstrates that GPUs are suited to tackle large scale problems in computational polymer science. To this end we present performance measurements relating the computing performance of a single NVidias GTX580 consumer graphic card to conventional state of the art supercomputers.