What is gorder?

gorder is a command-line tool that aims to provide a comprehensive, reliable, simple, and fast way to calculate atomistic, coarse-grained, and united-atom lipid order parameters from Gromacs simulations.

The primary (and possibly naïve) goal of gorder is to completely replace the use of gmx order. gmx order is a tool still widely used in the Gromacs community despite its tedious usage and the fact that it sometimes produces completely incorrect results.¹

Apart from calculating the order parameters correctly, gorder also offers many additional features, such as reporting order parameters for individual C-H bonds, error estimation, leaflet classification, geometric selection, or construction of ordermaps. gorder can also calculate order parameters for non-planar membranes such as tubes or vesicles.

gorder is written in Rust and is also available as a Python package and a Rust crate. If you want to see the code (or comparison with other programs), visit the gorder GitHub repository.