Comments (3)
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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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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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
- [Feature Request] Change the default unit of the ADMP frontend
- [BUG] Out of Memory Issue During Neighbor List Generation HOT 2
- [BUG] Matching energies to reference after dynamics HOT 2
- [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
- Installation problem
- Op type not registered 'XlaSharding' in binary running HOT 1
- [Feature Request] Refactor the cpp interface of the saved DMFF jax model with MD engine
- update the charge HOT 2
- [BUG] LJ switch function
- [Feature Request] Support Virtual Site in DMFF frontend HOT 1
- [Feature Request] MD Engine Support (LAMMPS) for trained model with DMFF
- [Feature Request] Support parameter optimization for dynamic properties based on trajectory HOT 2
- [Feature Request] QEQ modelโs parameterization for conductive electrodes with DMFF HOT 1
- [Feature Request] Workflow to fit relative protein-ligand binding free energy data
- [Feature Request] Efficient neighborlist construction/usage plugin for nonbonded force calculation HOT 1
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