Data for "LignAmb25: A Comprehensive AMBER Force Field Addressing Lignin’s Structural and Chemical Diversity"

############################################################################## SUPPORTING INFORMATION FOR THE LIGNAMB25 LIGNIN FORCE FIELD ############################################################################## #-- Please copy all .zip and .z0[1-5] files into one directory and start unpacking the .zip one with WinRAR. #--Molecules are named "PMxx" adhering to enumeration in Figure S5 ----------------------------- Archive structure ----------------------------- LignAmb25_SI # Contains data related to MEP reproduction of lignin multiomers ├── MEP-Comparison │   ├── Models # Mol2 files per lignin multimer + Gaussian output files per conformer │   ├── mep_reproduction_per_mol.csv # numerical data of the MEP reproduction of multimers ├── LignAmb25-Fragments.pdf # Visualization of LignAmb25 fragments with residue codes, atom types, atom names, and charges # Simulation data for the LignAmb25 validation (Crystal simualtions, delta Hvap, and delta HGyr estimation) # Contains pmemd input files + restart files per replica ├── MD-Simulations │   ├── Crystals │   ├── Delta-HGyr │   └── Delta-HVap # Amber-style dat, lib, and frcmod files for the AMBER-compatible and "standalone" versions of LignAmb25 ├── Parameter-Files │   ├── LignAmb25_HF │   └── LignAmb25_SOLO # PES Scan data for most model compounds used for optimization of bonded parameters └── PES-Scans ├── Angles ├── Bonds ├── Starting-Geometries ├── Torsion_fit_minmal.py # Script showcasing the torsion fitting procedure (not GPU-accelerated!) └── Torsions