[CP2K-user] How can I use ReaxFF within CP2K or similar?

Dev Rana dev.... at gmail.com
Fri Jul 17 13:28:20 UTC 2020


I'm trying to recreate this simulation (so I can expand upon it). 
https://pubs.acs.org/doi/abs/10.1021/jp212149c (Molecular Dynamics 
Simulation of Chemical Vapor Deposition Graphene Growth on Ni (111) 
Surface). The paper investigates graphene formation using ReaxFF in MD on 
solid Ni surface. Specific model and MD input is easy to recreate, however 
how can I equivalently simulate the ReaxFF? Any advice would be incredibly 

Thank you!

Best Regards,
Devyesh Rana
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