Martini 3-exc parameters and structure files of the system used for reparametrization.
M3-exc_SIMULATION_FILES.zip contains the .gro and .top files of the Martini systems, as they were used and described in the publication (see below). The Martini 3-exc force field file, the .itp topology files of the excipients, and a jupyter script to change the bead types of a protein topology to the Marini 3-exc bead types are found in M3Files.zip
Please cite the original publication:
T. M. Prass, K. Lindorff-Larsen, P. Garidel, M.Blech, L. V. Schäfer. Optimized Protein-Excipient Interactions in the Martini 3 Force Field. J. Chem. Inf. Model. 2025, asap. https://doi.org/10.1021/acs.jcim.4c02338
A version of the manuscript can also be found on the bioRxiv: https://doi.org/10.1101/2024.11.29.626008