Macros for Molecular Dynamics Simulations in YASARA

This dataset contains a collection of YASARA molecular dynamics (MD) macro scripts designed to automate simulation workflows. The files include: 1. md_run.mcr – sets up and executes MD simulations, including energy minimization, equilibration (NVT/NPT), and production runs. 2. md_analyze.mcr – performs general trajectory analysis, extracting structural and dynamic properties. 3. md_analyzebindenergy.mcr – calculates binding energies and interaction strengths between molecules. 4. md_analyzeres.mcr – provides residue-level analysis of dynamics and interactions.