We have developed CUDA-enabled version of a general purpose molecular dynamics simulation code for GPU. Implementation details including parallelization scheme and performance optimization are described. CUDA-enabled versions were found to be faster than GPU version. This suggests that GPU could be a useful hardware for molecular dynamics simulation.
dc.language
eng
dc.relation.ispartofseries
Bulletin of the Korean Chemical Society
dc.title
Accelerating Molecular Dynamics Simulation Using Graphics Processing Unit