Chemistry, Computational Chemistry, Molecular Dynamics, Gromacs, Programming.
I get one, I will update this with a GPU accelerated build guide). Then the DGMX_FFT_LIBRARY=mkl chooses Intel MKL as the library for Fourier-transform. -DCMAKE_BUILD_TYPE=Release means highest optimization is used, without any debugging facility.-DBUILD_SHARED_LIBS=off means the GROMACS binary is