CUDA part I

NMR can provide unparalleled insight into local atomic structural details, although in the solid state interpretation of lineshapes is hindered by anisotropic broadening, eg., the attached MQMAS spectra of two distinct chemical sites. The situation grows much worse for disordered materials where parameters take on a stochastic nature. I’ve developed some HPC software to enable the simulation of MQMAS spectra for these scenarios, and now my attention is turned to implementation using general purpose graphical processor unit (GPGPU) programming. For the paltry sum of 70USD you can have a little super computer of your own in the form the NVIDIA GeForce 8400 GPU. I installed today and have started playing…

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