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kabylda authored Oct 6, 2024
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[![cite-link](https://img.shields.io/badge/how_to-cite-000000)](https://github.com/general-molecular-simulation/so3lr?tab=readme-ov-file#Citation)
![Logo](./logo.png)
## About
SO3LR - pronounced *Solar* - is a machine learned force field for molecular simulation of all four major types of
bio-molecules. It is based on the SO3krates neural network and incorporates universal pairwise force fields
designed for short-range repulsion, long-range electrostatics, and dispersion interactions.
SO3LR - pronounced *Solar* - is a pretrained machine learned force field for (bio)molecular simulations. It integrates the fast and stable SO3krates neural network for semi-local interactions with universal pairwise force fields designed for short-range repulsion, long-range electrostatics, and dispersion interactions.
## Installation
First clone the repository and install by doing
```shell script
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```
## JAX MD
Large scale simulations can be performed via Jax-MD which is a molecular dynamics library optimized for GPUs. Here we
Large scale simulations can be performed via jax-md which is a molecular dynamics library optimized for GPUs. Here we
give a small example for a structure in vacuum. For realistic simulations with periodic water boxes take a look at the
`./examples/` folder.
```python
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pages={6539},
year={2024}
}
```
```

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