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

Marcella Iannuzzi marci... at gmail.com
Wed Jul 22 07:39:52 UTC 2020

Dear Devyesh Rana,

ReaxFF is not implemented in CP2K


On Friday, July 17, 2020 at 3:27:58 PM UTC+2, Dev Rana wrote:
> Hello,
> 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? My ultimate goal would be to 
> expand on this research and look at graphene growth further.
> Any advice would be incredibly appreciated! 
> Thank you!
> Best Regards,
> Devyesh Rana
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