ReaxFF is a program for modeling chemical reactions with atomistic potential based on the reactive force field approach: A.C.T. van Duin, S. Dasgupta, F. Lorant, F and W.A. Goddard III J. Phys. Chem. A 105, 9396 (2001), developed by van Duin and coworkers. SCM has recently implemented and parallelized ReaxFF and significantly optimized the original code, removing memory bottlenecks. Systems consisting of a 3D box of multiple molecules totaling tens of thousands of atoms can now be modeled on a desktop PC or a small computer cluster.
Parameters are included for many elements not included in traditional force fields, such as a number of transition metals. ReaxFF has been used over the past decade in various studies of inhomogeneous reactive systems, including solvent environments, interfaces, and molecules on metal and metal oxide surfaces.
 The ReaxFFinput module of our GUI allows a user to setup a system for the modeling of chemical reactions with ease. |
 The output of a reactive molecular dynamics run can be visualized with the GUI, tracking the concentrations of reactants, products and intermediates. The combustion of methane is displayed. |
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