DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
GNU Lesser General Public License v3.0
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Implementing C and C++ interfaces for MD engine integration #106
As a community developer, I have always admired the exceptional work done on this project. The dedication and passion that has gone into developing and maintaining this codebase is truly inspiring.
I have been working on a project that requires interfacing with an MD engine, and I believe that introducing C and C++ interfaces to this repository would greatly benefit not only my project but also other developers who might be in a similar situation.
With your permission, I would like to start working on implementing these C and C++ interfaces for the MD engine integration. The roadmap or plan is as follows:
[ ] Inspired by deepmd-kit, a MD-engine independent tensorflow wrapper will be implemented.
[ ] Based on c/c++ wrapper, a lammps and openmm plugins will be completed and released as a part of DMFF
If you have any specific guidelines, requirements, or suggestions that you would like me to consider while working on this, please add suggestions to this PR. I am more than happy to collaborate and receive feedback to ensure that I am aligned with the overall vision and goals of this project.
Looking forward to your thoughts on this proposal and the opportunity to contribute to this amazing project.
Hello esteemed maintainers and contributors,
As a community developer, I have always admired the exceptional work done on this project. The dedication and passion that has gone into developing and maintaining this codebase is truly inspiring.
I have been working on a project that requires interfacing with an MD engine, and I believe that introducing C and C++ interfaces to this repository would greatly benefit not only my project but also other developers who might be in a similar situation.
With your permission, I would like to start working on implementing these C and C++ interfaces for the MD engine integration. The roadmap or plan is as follows:
[ ] Inspired by deepmd-kit, a MD-engine independent tensorflow wrapper will be implemented. [ ] Based on c/c++ wrapper, a lammps and openmm plugins will be completed and released as a part of DMFF
If you have any specific guidelines, requirements, or suggestions that you would like me to consider while working on this, please add suggestions to this PR. I am more than happy to collaborate and receive feedback to ensure that I am aligned with the overall vision and goals of this project.
Looking forward to your thoughts on this proposal and the opportunity to contribute to this amazing project.
Best regards,
Roy Kid