UAMMD python
Project description
UAMMD-structured
UAMMD-structured is an extension of the UAMMD (Universally Adaptable Multiscale Molecular Dynamics) software.
Features
- Native GPU implementation for maximum performance
- Modular and open design for easy extension and customization
- Structured framework for defining hierarchical levels in coarse-grained models
- Flexible input system based on JSON or YAML formats
- Extensive set of interactions and integrators
- Batching system for efficient execution of multiple small simulations
- Python interface through PyUAMMD
Installation
Prerequisites
- CUDA 8.0+
- C++14 compatible compiler
- LAPACKE/CBLAS or Intel MKL
For detailed installation instructions and compiler compatibility, please refer to the official documentation.
Quick Start
For more examples and detailed usage instructions, please check the documentation.
Documentation
Comprehensive documentation is available at https://uammd-structured.readthedocs.io/.
Contributing
We welcome contributions to UAMMD-structured! Please read our contributing guidelines here for details on how to develop modules, submit bug reports, and contribute to the codebase.
License
UAMMD-structured is released under the GPL-3.0 License. See the LICENSE.txt file for more information.
Citation
Contact
For questions, issues, or discussions, please use the GitHub Issues page.
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