Martini 3 SI data

This repository contains the datasets associated with the manuscript “Martini3 as a Transferable Force Field for Lipopolysaccharide Parametrization” The file includes: Developed parameters: Topologies and force field parameters for lipopolysaccharide (LPS) building blocks and assembled systems (Klebsiella pneumoniae O5, Salmonella enterica O4, E. coli O157, E. coli K12, and Pseudomonas aeruginosa PAO5). Last frame from simulation trajectories: Coarse-grained and all-atom models. Script used to combine disaccharide parameter files into a complete LPS parameter set.