Replicated MD simulations of a curry-leaf rhamnogalacturonan-I model chain in diluted citric acid-diol deep eutectic solvents: force field, inputs, scripts and per-run results

Force field, starting structures, simulation inputs, workflow and analysis scripts, and per-run results for 17 molecular dynamics simulations (200 ns each, 3.4 μs total, GROMACS 2025.2) of a 60-residue rhamnogalacturonan-I model chain from curry leaf (Murraya koenigii) in 3% aqueous citric acid monohydrate:diol deep eutectic solvents (ethylene glycol, 1,3-propanediol, 1,4-butanediol, 1,5-pentanediol), citric acid alone and water. The chain is modelled with GLYCAM06j-1 and new neutral (COOH) uronic acid templates; the cosolutes with GAFF2 and RESP charges. The deposit includes the convergence gate and QC for every run, the per-run first-shell, preferential binding, bound-molecule, hydrogen-bond and chain-size results, the collected tables, representative VMD snapshots of every system, and the scripts that reproduce every figure and table of the article. Trajectories (about 60 GB) are available from the corresponding author on request. See README.md.