Chemistry, Computational Chemistry, Molecular Dynamics, Gromacs, Programming.
statically linked to the gromacs library (gromacs.lib) and is more portable. As we have specified the Intel MKL as the fast Fourier-transform library, we need to specify its location. The -DMKL_INLCUDE_DIR gives the location of the include files (e.g. headers such as mkl.h). The default