Reactive MD: parallel ReaxFF with GUI

ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive force field approach developed by van Duin and coworkers. SCM has implemented and parallelized ReaxFF and significantly optimized the original code, removing memory bottlenecks. Systems consisting of a 3D box of multiple molecules totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.

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.

ReaxFF features:

ReaxFF input in GUI
The ReaxFF input module of our GUI allows a user to setup a system for the modeling of chemical reactions with ease.
Analyze ReaxFF trajectories with our GUI
Visualization of a ReaxFF run (combustion of methane) with the GUI, tracking the concentrations of reactants, products and intermediates.

More about the ReaxFF program

Included ReaxFF force fields, force fields in ADF development version
Tutorials, ReaxFF training course, Original 2002 Manual
Prof. Adri van Duin's website, RxFF Consulting
Lead reference: A.C.T. van Duin, S. Dasgupta, F. Lorant, F and W.A. Goddard III J. Phys. Chem. A 105, 9396 (2001)
Recent ReaxFF overview paper: M. F. Russo Jr. and A.C.T. van Duin, Nucl. Instrum. Meth. B 269, 1549-1554 (2010)
Web presentation on optimizing ReaxFF parameters with ADF/ReaxFF

Free 30-day ReaxFF trial

Convince yourself that our software will advance your research efforts: please request a free trial. You can evaluate our fully functional, complete molecular modeling package for 30 days on any machine at your organization. During your trial, you will receive full support with answers to any question or problems you encounter.
If you have any other questions about ReaxFF or our computational chemistry suite in general, please e-mail us.

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