https://github.com/craabreu/openxps

Extended Phase-Space Simulations with OpenMM
https://github.com/craabreu/openxps

enhanced-sampling free-energy molecular-dynamics openmm

Last synced: 9 months ago
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Extended Phase-Space Simulations with OpenMM

• Host: GitHub
• URL: https://github.com/craabreu/openxps
• Owner: craabreu
• License: mit
• Created: 2021-05-04T23:34:45.000Z (about 5 years ago)
• Default Branch: main
• Last Pushed: 2024-04-24T13:06:22.000Z (about 2 years ago)
• Last Synced: 2025-08-31T22:10:39.216Z (10 months ago)
• Topics: enhanced-sampling, free-energy, molecular-dynamics, openmm
• Language: Python
• Homepage: https://craabreu.github.io/openxps/
• Size: 646 KB
• Stars: 3
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Contributing: .github/CONTRIBUTING.md
  • License: LICENSE.md
  • Code of conduct: CODE_OF_CONDUCT.md

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README

          
Extended Phase-Space Simulations with OpenMM

============================================

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### Overview

### Installation and Usage

OpenXPS is available as a conda package on the [mdtools] channel. To install it, run:

```bash

    conda install -c conda-forge -c mdtools openxps

```

Or:

```bash

    mamba install -c mdtools openxps

```

To use OpenXPS in your own Python script or Jupyter notebook, simply import it as follows:

```python

    import openxps

```

### Documentation

Documentation for the latest OpenXPS version is available at [Github Pages].

### Copyright

Copyright (c) 2024 [C. Abreu](https://github.com/craabreu)

[Github Pages]: https://craabreu.github.io/openxps/latest

[mdtools]: https://anaconda.org/mdtools/openxps