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ProteinDF

A free and open-source quantum chemistry calculation software package designed for all-electron DFT calculations of giant macromolecules and proteins.

🚀 Explore Ecosystem 📖 User Manual ↗ 🐙 GitHub ↗

✨ Key Features

  • All-Electron DFT for Proteins --- Calculates the electronic structure of proteins and biological macromolecules strictly at the all-electron level without pseudopotentials or fragmentation approximations.

  • QCLO Method (Fast Convergence) --- Utilizes the Quasi-Canonical Localized Orbital (QCLO) method to achieve robust and rapid SCF convergence even for giant molecular systems.

  • Massively Parallel Scalability --- Designed with distributed-matrix and MPI/OpenMP parallel algorithms, delivering exceptional scalability on high-performance computing (HPC) clusters.

  • Rich Python Ecosystem --- Complemented by ProteinDF_pytools and QCLObot for automated workflow execution, data analysis, and seamless visualization.

🧩 Software Ecosystem

  • ⚛️ ProteinDF

    The core quantum chemistry calculation engine for all-electron calculations of macromolecules.

    GitHub User Manual

  • 🤖 QCLObot

    Automated calculation workflow assistant based on the QCLO methodology.

    GitHub User Manual

  • 🐍 ProteinDF_pytools

    Python library and utilities for post-processing and molecular orbital analysis.

    GitHub

  • 🌉 ProteinDF_bridge

    Interface modules bridging ProteinDF with other computational chemistry platforms.

    GitHub

📰 News & Updates

  • Website Renewal: The official portal site has been redesigned with Material for MkDocs and full bilingual support (EN/JA).
  • ProteinDF Workshop: Past seminar materials and updates are archived in the community documentation.