Computational Science Laboratory
"Inspired Computational Solutions"

Software

  • KPP© - The Kinetic PreProcessor:
    • KPP's Homepage.
    • A chemical system has to be described in a specific language; KPP analyses the chemical mechanism and builds the derivative function and the Jacobian describing the chemical transformations. Kpp offers transparent support for treating sparsity, checks chemical equations for balance, and provides links to different numerical integrators; the output is C or Fortran code (ready to run).
    • KPP is being succesfully used in the academic communities as well as in industry in many countries around the world.

  • Fast chemical solvers plus a comprehensive set of test problems from atmospheric chemistry.

  • LN algorithm (stochastic multistep molecular dynamics) implemented in the popular CHARMM (Chemistry at Harvard Molecular Mechanics) package. LN is included in the standard CHARMM package with versions 27 and above (see documentation).

  • PAQMSG - A Parallelization Library for Air Quality Models on Structured Grids.

  • AeroSolve - A Software Package for the Simulation of Aerosol Dynamics.
  • CMAQ-v4.5 ADJOINT - CMAQ v4.5 endowed with adjoint and data assimilation capabilities. CMAQ is the Environmental Protection Agency's official air quality model.

  • DENSERKS - A Fortran sensitivity solver suite using continuous, explicit Runge-Kutta schemes.

    • Computer Science Department

    Virginia Polytechnic Institute and State University