Downloads

pDynamo3 is essential for EasyHybrid to function properly (you need it installed); however, it is a partner project distributed separately.

• pDynamo

pDynamo3 is available on GitHub.

Current version: 3.2.0 (November 2026). Linux, macOS and Windows (experimental).

Version 3.2.0 is on the dev branch of the GitHub repository; the main branch still holds 3.1.3 until the next merge.

Requirements

• pDynamo3 (required; distributed separately, see above).

• Python 3 with numpy, PyOpenGL, Cython, freetype-py, pycairo, PyGObject, Pillow and psutil, all listed in requirements.txt: pip install -r requirements.txt --user

• GTK 3 typelib, an operating-system package (on Debian/Ubuntu: sudo apt-get install gir1.2-gtk-3.0).

• macOS only: the GLFW library, for example mamba install -c conda-forge glfw.

• Optional: xTB, ORCA, DFTB+ and other external QC programs, set up in Preferences (see Setting xTB / ORCA / DFTB+).

install.py checks all of the above and reports anything that is missing; it also installs into pDynamo3 the updated xTB interface shipped with EasyHybrid.

Installing version 3.2.0

git clone --recurse-submodules -b dev https://github.com/ferbachega/EasyHybrid3.git
cd EasyHybrid3
python3 ./install.py
./easyhybrid.py

Check that src/graphics_engine exists after cloning; if it is missing, the submodule was not downloaded: run git submodule update --init.

Previous stable release (3.1.3)

git clone --recurse-submodules https://github.com/ferbachega/EasyHybrid3.git

What's new in 3.2.0

• Force fields: DYFF modified (residue library, xTB refinement, DFT torsion library, metal sites; see the DYFF manual), Prepare OPLS System (ligands with CM5 charges, solvation), the Force Field Parameters window, the DYFF Parametrization Report, Solvate System, and ESP/RESP and fragment-based charges.

• Simulations: transition state search (Baker), IRC / reaction path, conjugate peak refinement, excited states (MNDO-CI and MOM), advanced and TS-centered reaction coordinate scans, dihedral restraints in umbrella sampling, and remote execution of jobs on workstations and SLURM clusters.

• Analysis: the Umbrella Sampling Browser, PES path tools (lowest-barrier path, minima and saddle points), Trajectory Analysis (DSSP, SASA, hydrogen bonds, contact maps, interaction energies, PCA, DCCM, clustering, B-factors, quasi-harmonic entropy, rotamers, MSD), IR spectra and RRHO thermochemistry from normal modes, Orbitals and Surfaces, Molecular Properties, Cavities and Pockets, and plots of every job log in the Process Manager.

• Automation and AI: a control server for scripts and AI assistants (Claude Code through MCP, or a local model with the AI Assistant), and new terminal commands.

• Interface: new toolbar icons (with the classic set as an option), autosave and recovery of unsaved sessions, and macOS trackpad fixes.

• Tutorials: new tutorials on metalloproteins with DYFF, radial distribution functions, umbrella sampling diagnostics, AI assistants, IR spectra and the analysis of MD trajectories.

License

EasyHybrid and its graphics engine are distributed under the GNU GPLv3 license. By downloading and using the software, you agree to comply with the terms and conditions established by the respective licenses. Both the core and graphics libraries are under continuous development.

Special thanks to Dr. Ahmad Shabir, a researcher at the University of Campinas (UNICAMP), for his significant contributions and relevant modifications to the code.