# asyncmd
[![codecov][codecov-badge]][codecov-link] [![Documentation Status][rtd-badge]][rtd-link] [![PyPI][pypi-badge]][pypi-link]
asyncmd is a library to write **concurrent** code to run and analyze molecular dynamics simulations using pythons **async/await** syntax.
Computationally costly operations can be performed locally or submitted to a queuing system.
asyncmd enables users to construct complex molecular dynamics (MD) workflows or develop and implement trajectory based enhanced sampling methods with the following key features:
- flexible, programmatic and parallel setup, control, and analysis of an arbitrary number of MD simulations
- dictionary-like interface to the MD parameters
- parallelized application of user defined (python) functions on trajectories (including the automatic caching of calculated values)
- propagation of MD until any or all user-supplied conditions are fulfilled on the trajectory
- extract molecular configurations from trajectories to (re)start an arbitrary number of MD simulations from it
## Installation
The following command will install asyncmd from [PyPi][pypi-link]:
```bash
pip install asyncmd
```
## Documentation
See the [asyncmd documentation][rtd-link] for more information.
## Contributing
All contributions are appreciated! Please refer to the [documentation][rtd-link] for information.
---
<sub>This README.md is printed from 100% recycled electrons.</sub>
[codecov-link]: https://app.codecov.io/gh/bio-phys/asyncmd
[codecov-badge]: https://img.shields.io/codecov/c/github/bio-phys/asyncmd
[rtd-link]: https://asyncmd.readthedocs.io/en/latest/
[rtd-badge]: https://readthedocs.org/projects/asyncmd/badge/?version=latest
[pypi-link]: https://pypi.org/project/asyncmd/
[pypi-badge]: https://img.shields.io/pypi/v/asyncmd
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"description": "# asyncmd\n\n[![codecov][codecov-badge]][codecov-link] [![Documentation Status][rtd-badge]][rtd-link] [![PyPI][pypi-badge]][pypi-link]\n\nasyncmd is a library to write **concurrent** code to run and analyze molecular dynamics simulations using pythons **async/await** syntax.\nComputationally costly operations can be performed locally or submitted to a queuing system.\n\nasyncmd enables users to construct complex molecular dynamics (MD) workflows or develop and implement trajectory based enhanced sampling methods with the following key features:\n\n- flexible, programmatic and parallel setup, control, and analysis of an arbitrary number of MD simulations\n- dictionary-like interface to the MD parameters\n- parallelized application of user defined (python) functions on trajectories (including the automatic caching of calculated values)\n- propagation of MD until any or all user-supplied conditions are fulfilled on the trajectory\n- extract molecular configurations from trajectories to (re)start an arbitrary number of MD simulations from it\n\n## Installation\n\nThe following command will install asyncmd from [PyPi][pypi-link]:\n\n```bash\npip install asyncmd\n```\n\n## Documentation\n\nSee the [asyncmd documentation][rtd-link] for more information.\n\n## Contributing\n\nAll contributions are appreciated! Please refer to the [documentation][rtd-link] for information.\n\n---\n<sub>This README.md is printed from 100% recycled electrons.</sub>\n\n[codecov-link]: https://app.codecov.io/gh/bio-phys/asyncmd\n[codecov-badge]: https://img.shields.io/codecov/c/github/bio-phys/asyncmd\n\n[rtd-link]: https://asyncmd.readthedocs.io/en/latest/\n[rtd-badge]: https://readthedocs.org/projects/asyncmd/badge/?version=latest\n\n[pypi-link]: https://pypi.org/project/asyncmd/\n[pypi-badge]: https://img.shields.io/pypi/v/asyncmd\n",
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