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