CARS Force Field Parameters and MD Validation Trajectories

This repository contains the parameter files for the CARS (CARotenoidS) force field and the CARS+Lipid21 hybrid variant, as well as the molecular dynamics trajectories used for their validation in the associated publication. - CARS.frcmod — Parameters for the CARS force field. - CARS_lipid21.frcmod — Additional parameters for the CARS+Lipid21 hybrid variant. This file must be loaded after CARS.frcmod. - trajectories.zip — Compressed archive containing five MD simulation trajectories (GROMACS XTC format with corresponding confout.gro files). Trajectories included: AstaPo1: Astaxanthin‑binding protein (PDB ID 8C18)OCP2: Orange carotenoid protein 2 with echinenone (PDB ID 8PYH)EPB‑BCP1: Blue carotenoid glycoprotein with astaxanthin and mytiloxanthin (PDB ID 8I34)Proteorhodopsin: Myxol‑bound light‑driven proton pump (PDB ID 9JOV) Xanthorhodopsin: Xanthorhodopsin with salinixanthin (PDB ID 3DDL) Full simulation protocols are described in t8C1838he Methods section of the associated publication.