How can I use ReaxFF within CP2K or similar?

Dev Rana

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Jul 17, 2020, 9:27:58 AM7/17/20

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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

Marcella Iannuzzi

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Jul 22, 2020, 3:39:52 AM7/22/20

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Dear Devyesh Rana,

ReaxFF is not implemented in CP2K

Regards,

Marcella

MD Simulation

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Jul 29, 2020, 12:50:24 PM7/29/20

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You might want to look into using LAMMPS.

刘小凤

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Mar 21, 2021, 12:48:07 AM3/21/21

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Dear anyone

So we can't using any Reactive Force Field in CP2K by now ? Will ReaxFF is implemented in CP2K in future?

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