[Feature Request] Request a new feature for development of reactive force field about dmff HOT 3 OPEN

It could be a very useful feature. Meanwhile, I would suggest we first take a look at this project: https://github.com/cagrikymk/JAX-ReaxFF. A potential solution is to repack the JAX-ReaxFF with a standard DMFF API, which in principle should be easy.

from dmff.

It could be a very useful feature. Meanwhile, I would suggest we first take a look at this project: https://github.com/cagrikymk/JAX-ReaxFF. A potential solution is to repack the JAX-ReaxFF with a standard DMFF API, which in principle should be easy.

Thank you for your suggestion and the proposed solution, and I look forward to the possibility of implementing this valuable feature as soon as possible.

Besides, can this generated reactive force field be read by LAMMPS? If not, could you please solve this issue?

from dmff.

Sorry that I did not see this until a month later. I cannot speak for JAX-ReaxFF developers. However, according to our plan for DMFF, we can wrap any jitted functions written in JAX and call it in C++, then we can implement it in Lammps.

We should be able to include the C++ interface for DMFF in the next version (DMFF-1.0), which we plan to release this October. However, in the next version, the priority is given to OpenMM, instead of LAMMPS. Although we could try to also include a Lammps API too, but it is not the top priority yet. You can keep an eye on this issue (see #87) just in case we made any progress.

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