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# icon: github
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text: MDFT is a software package for classical and molecular density functional theory calculations, enabling the computation of salvation free energies of complexe solutes in solution for a fraction of the price of fully atomistic simulations while keeping data on the solvent structure. Currently MDFT enable solvation in water, supercritical CO2 and high pressured dichloromethane.
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MDFT is a software package for classical and molecular density functional theory calculations, enabling the computation of salvation free energies of complexe solutes in solution for a fraction of the price of fully atomistic simulations while keeping data on the solvent structure. Currently MDFT enable solvation in water, supercritical CO2 and high pressured dichloromethane.
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Currently the code is 50k lines in fortran90 enabling basic OpenMP paralization. The main kernel of the code compute an angular convolution through spherical harmonics on a spatial grid. This is done using state of the art FFTs library. This kernel is currently re-written in C++ with the Kokkos and KokkosFFT libraries to enable heterogeneous computing.
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