gmx_ISA First Public Release

🚀 gmx_ISA Initial Release v0.5.0: Automated MD-based QM-Cluster & MM Framework I'm really proud to announce the first public beta release of gmx_ISA! This framework bridges the gap between GROMACS MD trajectories and semi-empirical quantum calculations, focusing on automation and reproducibility. ✨ Key Features ⚛️ Seamless xTB Integration: Automated extraction of QM regions with smart valence-based capping for immediate GFN2-xTB energy calculations. 📊 Advanced Statistical Analysis: Modules for Interaction Stability Analysis (ISA), energy autocorrelation, and regression metrics. 📈 Visualization: Built-in generation of 3D Free Energy Landscapes (FEL), diffusion plots, and publication-ready statistical graphs. ⚙️ GROMACS Automation: One-flag wrappers for standard analyses (RMSD, RMSF, SASA, Gyration, H-Bonds) with automated trajectory centering. 🛡️ Architecture: Modular Python/Bash design with execution locks and extensive internal pre-flight checks. 📦 Installation gmx_ISA is now available on Anaconda Cloud. Install it with a single command: conda install -c apmesq -c conda-forge gmx_isa 📝 Documentation & Citation Full documentation, tutorials, and design philosophy are available in the README. If you use this software, please cite the associated DOI (via Zenodo) and the underlying engines (GROMACS/xTB). Commits: https://github.com/apmesq/gmx_ISA/commits/v0.5.0