Other simulation parameters are shared. The CHARMM36 force field was used to describe interactions between carbohydrates , lignin , water , and ions . Following CHARMM36 standards, we used a 12 Å cutoff and a force switching function after 10 Å. Long range electrostatics was treated using particle mesh Ewald with a 1.2 Å grid spacing . To enable a 2fs timestep between force evaluations, covalent bonds to hydrogen atoms were treated using the RATTLE algorithm . The Langevin thermostat was set to maintain a temperature of 300K using a 5ps -1 damping coefficient . A Langevin barostat semi-isotropic with respect to the cellulose fibril axis was set to maintain 1 atm pressure .