The reference simulations were performed with the AMBER 20 suite (pmemd) . A simple equilibration protocol was chosen with a maximum of 2000 steps of steepest descent energy minimization, followed by 20 ps of NVT and 5 ns of NPT equilibration at 300 K. A Langevin thermostat with collision frequency gamma = 1 ps -1 was used to control the temperature. The production run was set to 1µs molecular dynamics. The reference pressure was set to 1 bar while the cutoff for non-bonded interactions was set to 1.1 nm. Bonds between hydrogen and heavy atoms were constrained with the SHAKE algorithm enabling a 2 fs integration timestep (dt). 3 replicas were run for an example subset of disaccharides which revealed close similarities in the distributions sampled within the replicas (Supplementary Figures ). All the glucose-glucose disaccharides between either only α or β monomers were run for 1µs also with the CHARMM36 force field in GROMACS to compare the bonded distributions between these popular force fields (Supplementary Table , Supplementary Figures ). The protocol was the same as described above, except that a cutoff of 1.2 nm was used for short-range non-bonded interactions in the molecular dynamic simulation and the LINCS algorithm was used to constraint bonds between hydrogen and heavy atoms. The Nose-hoover thermostat (time constant = 1 ps) was used with a Parinello-Rahman barostat (time constant = 5.0 ps, compressibility = 4.5e-5 bar -1 ).