Is it possible to simulate some chemical reactions using DeepMD?

[DemingXia]

I hope to simulate some heterogenous reactions. However, it is to slow to simulate using BOMD. If the DeepMD model can be used to reproduce some reactions based on some reaction-involved trajectories produced by BOMD?

Thanks~

[jameswind]

Sure. Please try it directly. One of the strong advantages of DeePMD is its ability to describe chemical reactions. If you already have some data, you could try to fit it with our training code.

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On Fri, May 17, 2019 at 5:31 AM DemingXia ***@***.***> wrote: I hope to simulate some heterogenous reactions. However, it is to slow to simulate using BOMD. If the DeepMD model can be used to reproduce some reactions based on some reaction-involved trajectories produced by BOMD? Thanks~ — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <https://github.com/deepmodeling/deepmd-kit/issues/29?email_source=notifications&email_token=AEJ6DC4IAHVWAWHBGGL4O4DPVZ3NHA5CNFSM4HNTUC5KYY3PNVWWK3TUL52HS4DFUVEXG43VMWVGG33NNVSW45C7NFSM4GULQNPQ>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AEJ6DC7NUYQJ3WT7LK3SN6TPVZ3NHANCNFSM4HNTUC5A> .

[DemingXia]

Thank you for your fast reply. I'll try it~