Martignac: Coarse-grained Martini simulation workflows

Martignac is a Python-based toolkit designed to streamline the preparation and analysis of coarse-grained Martini molecular dynamics simulations. It provides a suite of utilities for generating initial configurations---including solutes, solvent boxes, and phospholipid bilayers---runs the simulations, and performs analysis, such as alchemical transformations and umbrella sampling . Martignac directly connects to the NOMAD database to pull existing simulations and push missing ones to the database, thereby constantly enriching the database with new data.

The toolkit efficiently sets up and runs simulations, and perform analysis. By automating routine tasks and offering a structured approach to simulation setup, Martignac aims to enhance productivity and reproducibility in molecular dynamics studies.

• Install martignac to get started
• Quick start to run your first workflow
• Workflows explore all workflows
• Reference check out the docs