Project resources
Paper, code, documentation, and references.
These links connect the learning site to the open-source project and the manuscript record.
PyMACS website documentation
Clickable pymacs.com documentation pages rebuilt from the detailed README: install, environments, flags, force fields, CGenFF, examples, restarts, and troubleshooting.
PyMACS GitHub repository
Source code, examples, environment files, force-field folders, and user-facing documentation.
PyMACS paper
European Journal of Medicinal Chemistry, Volume 316, Article 119038, DOI 10.1016/j.ejmech.2026.119038.
Output gallery in the repository
Repository documentation that explains expected plots, CSV files, network panels, and figurebooks.
PyMACS GROMACS Installer
Reproducible system-wide GROMACS installation for supported Linux and WSL2 PyMACS workstations, including optional NVIDIA CUDA acceleration and Conda-independent gmx access.
GROMACS documentation
Reference documentation for the MD engine that PyMACS automates.
Suggested PyMACS citation details
Joseph M. Schulz, Robert C. Reynolds, Stephan C. Schurer. PyMACS: A python-based automation suite for GROMACS molecular dynamics setup, simulation, and analysis. European Journal of Medicinal Chemistry, Volume 316, Article 119038. DOI: 10.1016/j.ejmech.2026.119038.