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Gaussian Split Ewald and other non-PME electrostatics methods
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ap-hynninen/GSE
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How to build ------------- make [CUDA=off] [FFTW=off] Option CUDA=off switches off CUDA support and FFTW=off switches off FFTW support. To cleanup do: make clean Requirements ------------- C++ compiler FFTW library (optional) CUDA 5.0+ (optional, for SPME calculations) How to run ----------- Usage: cpu_gse -r r -L L -M M -sigma sigma -order order -seed seed Where: r = distance between pair of charges L = box side length M = number of grid points per side length sigma = Gaussian width order = SPME order, 4, 6, or 8. seed = random number seed For example ./cpu_gse -r 1.0 -L 20 -M 20 -sigma 2.121320344
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