ReaxFF - Program for Modeling chemical reactions

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:
  • molecular dynamics and minimizations using reactive force fields
  • model reactants, intermediates and products for systems of up to tens of thousands of atoms in a 3D box
  • Packmol builder for setup of complex systems of differing molecules
  • define different temperature regimes, pressure constraints, bond constraints, et cetera
  • analyze changing molecular composition during a reactive dynamics run 

Software Link: ReaxFF - Program for Modeling chemical reactions

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