title: Fast calculation of DNMR spectra on CUDA-enabled graphics card.
abstract: During the past few years, general-purpose graphics processing units (GPGPUs) have become rather popular in the high performance computing community. In this study, we present an implementation of the simulation of dynamic nuclear magnetic resonance (DNMR) spectra. The algorithm is based on the kinetic Monte Carlo method and therefore can benefit from the multithreaded architecture of the GPGPU. By careful optimization of the algorithm a 30-100-fold speed increase could be achieved.
authors.affiliation: Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University, Budapest, Hungary.
authors.forename: Zsófia
authors.initials: Z
authors.lastname: Szalay
authors.forename: János
authors.initials: J
authors.lastname: Rohonczy
mesh_terms: D000465:Algorithms; D007700:Kinetics; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method