ReaxFF is a new program for modeling chemical reactions with force fields based upon the reactive force field method of van Duin and coworkers. See: A.C.T. van Duin, S. Dasgupta, F. Lorant, F and W.A. Goddard III J. Phys. Chem. A 105, 9396 (2001). SCM has significantly optimized the original code in our implementation of this method. Memory bottlenecks have been removed, and the code has been parallelized. Systems consisting of a 3D box of multiple molecules totaling tens of thousands of atoms can now be modeled.
It includes parameters 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.
A summary of ReaxFF's features:
