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ADF modeling suite - Functionality - ReaxFF: reactive molecular dynamics

  • Molecular dynamics and minimizations using reactive force fields

  • Model reactants, intermediates and products for systems of up to hundreds of thousands of atoms in a 3D box

The ReaxFFinput module of our GUI allows a user to setup a system for the modeling of chemical reactions

  • Packmol builder for setup of complex systems of differing molecules

  • Define different temperature regimes, pressure constraints, bond constraints, non-reactive iterations, etc.

  • Analyze changing molecular composition during a reactive dynamics run

  • Efficient parallelization

The output of a dynamic chemical reaction can be visualized with the ADFmovie program module, and the concentrations of reactants, products and intermediates can be tracked. The combustion of methane is displayed.

To find more information about ADF Modeling Suite please visit SCM web page.