https://github.com/redesignscience/openmm-cpp-forces

Platform-agnostic OpenMM Forces
https://github.com/redesignscience/openmm-cpp-forces

collective-variables enhanced-sampling molecular-dynamics openmm

Last synced: about 1 month ago
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Platform-agnostic OpenMM Forces

• Host: GitHub
• URL: https://github.com/redesignscience/openmm-cpp-forces
• Owner: RedesignScience
• License: other
• Created: 2024-01-24T15:17:59.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2024-02-02T13:47:03.000Z (over 1 year ago)
• Last Synced: 2025-01-26T15:33:39.554Z (3 months ago)
• Topics: collective-variables, enhanced-sampling, molecular-dynamics, openmm
• Language: C++
• Homepage: https://redesignscience.github.io/openmm-cpp-forces/
• Size: 833 KB
• Stars: 0
• Watchers: 1
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Contributing: docs/contributing.rst
  • License: LICENSE.md

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README

        
OpenMM-CPP-Forces Plugin

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

[![Linux](

    https://github.com/RedesignScience/openmm-cpp-forces/actions/workflows/Linux.yml/badge.svg

)](

    https://github.com/RedesignScience/openmm-cpp-forces/actions/workflows/Linux.yml

)

[![MacOS](

    https://github.com/RedesignScience/openmm-cpp-forces/actions/workflows/MacOS.yml/badge.svg

)](

    https://github.com/RedesignScience/openmm-cpp-forces/actions/workflows/MacOS.yml

)

[![Docs](

    https://github.com/RedesignScience/openmm-cpp-forces/actions/workflows/Docs.yml/badge.svg

)](

    https://github.com/RedesignScience/openmm-cpp-forces/actions/workflows/Docs.yml

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[![License: MIT](

    https://img.shields.io/badge/License-MIT-green.svg

)](

    https://opensource.org/licenses/MIT

)

[![Conda version](

    https://img.shields.io/conda/v/mdtools/openmm-cpp-forces.svg

)](

    https://anaconda.org/mdtools/openmm-cpp-forces

)

[![Conda platforms](

    https://img.shields.io/conda/pn/mdtools/openmm-cpp-forces.svg

)](

    https://anaconda.org/mdtools/openmm-cpp-forces

)

[![Conda downloads](

    https://img.shields.io/conda/dn/mdtools/openmm-cpp-forces.svg

)](

    https://anaconda.org/mdtools/openmm-cpp-forces

)

This [OpenMM] plugin provides Platform-agnostic Force classes.

### Available Forces

The Force classes implemented in OpenMM-CPP-Forces are listed in the table below.

| Force / CV             | Description                                                             |

|------------------------|-------------------------------------------------------------------------|

| [CompositeRMSDForce]   | Deviation of multiple corotating bodies from their reference structures |

### Documentation

Documentation for this plugin is available at [Github Pages].

### Installation and Usage

OpenMM-CPP-Forces is available as a conda package on the [mdtools] channel. To install it, run:

```bash

    conda install -c conda-forge -c mdtools openmm-cpp-forces

```

Or:

```bash

    mamba install -c mdtools openmm-cpp-forces

```

To use OpenMM-CPP-Forces in your own Python script or Jupyter notebook, simply import it as follows:

```python

    import openmmcppforces

```

### Copyright

Copyright (c) 2024, [Redesign Science](https://www.redesignscience.com)

[CompositeRMSDForce]:

    https://RedesignScience.github.io/openmm-cpp-forces/pythonapi/CompositeRMSDForce.html

[Github Pages]:

    https://RedesignScience.github.io/openmm-cpp-forces

[mdtools]:

    https://anaconda.org/mdtools/openmm-cpp-forces

[OpenMM]:

    https://openmm.org