My programs*

  • C-O-H Reactive potential (published in J. Chem. Phys.)
    • download
    • Usage examples
    • Full description
  • Molecular dynamics with C++, using classes.
    • verlet, leapfrog verlet, Gear predictor-corrector
    • download
    • Usage examples 
        Cverlet ver(mv_lst, r, rold, f, M, delta, box);
  ver.step();
  T=ver.ekin();
    • Full description
  • Parallel python driver. Can be used as a wrapper of nonparallel programs to execute them in parallel, as well as with parallel programs for coarse grain parallelization.
    • Can be used on MPI machines.
    • download
    • Usage examples
    • Full description
  • MAXIMA
*To request, please email me