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Are there any efforts to get OpenMM running on A100 GPUs ? They are in alpha release in some cloud providers, and we are trying to get access.
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(Please correct me if I am misunderstanding any of these components! Thanks @swails for pointing out some of this info appears in the manual.)
The **OpenMM System Tests**, used to test release candi…
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This thread is to discuss adding an OpenMM command line application to Omnia, so that people can run OpenMM from the command line instead of writing a script. Robert and I wrote a package which is a …
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Openmm-plumed version (via conda forge): 1.0
Plumed version (built from source): 2.9.0
Plumed installed via conda was removed as per issue #66, as I needed to build plumed with the annfunc module…
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### Summary
Make DMFF available via `pip install dmff`.
### Motivation
Currently, [the documentation](https://github.com/deepmodeling/DMFF/blob/devel/docs/user_guide/installation.md#21-install-dep…
njzjz updated
10 months ago
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I am exploring small crystalline systems with both MLIPs and DFT. These systems can be quite small, less than 0.8 nm. I'd like to use `OpenMM` to evolve these systems with MLIPs, but because the box s…
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Trying to use the pre-trained espaloma-0.3.0 on my supercell, and came across this vague error that I can't seem to get the origin of?
```
/home/hy2120/miniconda/envs/openff/lib/python3.10/site-pa…
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According to the description, `SPICE.hdf5` is downloaded from https://github.com/openmm/spice-dataset/releases:
https://github.com/openmm/spice-models/blob/b9023c7955c6e8f3f3fa9b73f6a4d5e9b3280990/fi…
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We should add cookboook examples that use OpenMM-ML, OpenMM-torch, and NNPOps.
A potential problem with this is that adding PyTorch to the conda environment will make the Colab setup very slow and …
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One goal for this server is to be distributable as a single file binary. This means linking OpenMM statically.
This can be done by using the `static-lib` feature of `openmm-sys`. However, doing so …