The program md.f implements a simPLe molecular dynamics simulation in continuous real space. The velocity Verlet algorithm is used to implement the time stepping. The force and energy computations are performed in parallel, as is the time integration. (The program uses some Fortran90 features, so an F90 compiler may be needed.)
Kiss FFT is a small and simPLe FFT library. It has no complicated platform-specific optimizations, can do either fixed or floating point with just a recompile, and is efficient enough for all but the most demanding applications.
