Comments (3)
dingye18
commented on August 21, 2024
A simple version of OpenMM DMFF plugin is implemented.
Both reference and CUDA platforms are included.
But the CUDA platform was not tested. (Not recommended for now).
Reference platform has been tested.
To test the CUDA platform, a frozen JAX graph with GPU support is needed.
Besides, the numerical type for coordinates, box size, forces and energy should be double in the frozen JAX graph for the compatibility of OpenMM context.
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dingye18
commented on August 21, 2024
Test in DMFF CUDA plugin is passed. How to fetch the neighbor list information from openmm cuda context is still a problem.
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WangXinyan940
commented on August 21, 2024
Thanks to @dingye18 , the OpenMM-DMFF plugin has been implemented as one of the most important features in our 1.0.0 version. This issue would be happily closed.
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Related Issues (20)
- [Feature Request] Request a new feature for development of reactive force field HOT 3
- [BUG] spatial.py shape error
- Question about gradient HOT 7
- [Feature Request] Change the API of polarizable potential (ADMP and Qeq) functions HOT 1
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- [Feature Request] Install dependencies automatically and publish to PyPI HOT 3
- [Feature Request] Support for machine learning force field in OpenMM DMFF plugin HOT 1
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