Multi-core CPUs and GPU Acceleration

VMD makes full use of multi-core processors and multiple GPUs for acceleration of the most computationally demanding visualization and analysis tasks. Multi-core CPUs accelerate features including interactive molecular dynamics [7,8], bond determination, ``within'' atom selections and derivatives, so-called streamline or field line visualizations [9], radial distribution functions [10], and high quality renderings using the built-in Tachyon ray tracing engine [11,12]. VMD also supports GPU acceleration using CUDA, and takes advantage of both multi-core CPUs and GPUs for acceleration of electrostatics (i.e. ``volmap coulomb'', and ``volmap coulombmsm'') [13,14,15,16,17,18,19,20,21], implicit ligand sampling (i.e. ``volmap ils''), computation of radial distribution functions [10], and computation and rendering of molecular orbitals [22,5,23] and molecular surfaces [24,25,26,27,28,29]. The latest versions of VMD also incorporate a GPU-accelerated batch and interactive versions of the Tachyon ray tracing engine [27,29].