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JingHuangLab / openmm_deepmd_plugin

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OpenMM-ML wrapper #21

Open peastman opened 4 months ago

peastman commented 4 months ago

Very nice plugin! Would you be interested in exposing it through OpenMM-ML? It provides a standard interface for creating simulations with ML potentials. You just have to write two Python classes to implement the interface. See mlpotential.py for the generic interface and anipotential.py for an example of implementing a specific model. If you're interested I can help.

dingye18 commented 3 months ago

Yeah, of course. We really enjoyed exposing DeepmdForce to OpenMM-ML. Before integrating the DeepmdPlugin with OpenMM-ML, I need to build the conda packaging script and upload it to conda-forge chanel. This way we can import DeepmdForce in dppotential.py. After packaging, we will submit a pull request to OpenMM-ML. Any suggestions and comments on this plugin and PR are welcome.

(Sorry for delayed so long to reply this issue)

dingye18 commented 3 months ago

To do for the integration of DeepmdPlugin and OpenMM-ML

varun-go commented 2 weeks ago

Is there a timeline for when this wrapper will be created? I am very interested in using it! Thanks

dingye18 commented 6 days ago

Hope I can finish it within this week. Sorry for delayed so long......