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.
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.