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resolves issue openmm#46
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mikemhenry committed Dec 16, 2022
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Expand Up @@ -7,6 +7,14 @@ The current version is an early release. The only supported potential functions
suitable for small molecules involving a limited set of elements and no charges. Future releases will add new potential
functions that support a much wider range of molecules.

### Install

Install with [`mamba`](https://mamba.readthedocs.io/en/latest/user_guide/mamba.html), a faster CLI tool to manage `conda` environments.

```bash
$ mamba install -c conda-forge/label/openmm_rc -c conda-forge/label/openmm-torch_rc openmm-ml
```

### Usage

To use this package, create a MLPotential object, specifying the name of the potential function to use. You can then
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