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

刘小凤 10751... at qq.com
Sun Mar 21 04:48:07 UTC 2021

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

在2020年7月30日星期四 UTC+8 上午12:50:24<mdsi... at gmail.com> 写道:

> You might want to look into using LAMMPS.
> On Friday, July 17, 2020 at 9:27:58 AM UTC-4, 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210320/0c4cfd9a/attachment.htm>

More information about the CP2K-user mailing list