ReaxFF force field

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The ReaxFF force-field was developed by the Prof. William A. Goddard, III group: Materials and Process Simulation Center located at the California Institute of Technology.

Functional form



  1. Adri C. T. van Duin, Siddharth Dasgupta, Francois Lorant, and William A. Goddard, III "ReaxFF: A Reactive Force Field for Hydrocarbons", The Journal of Physical Chemistry A (Molecules) 105 pp. 9396 - 9409 (2001)