Input Data for "Molecular Lignin Solubility and Structure in Organic Solvents"

Input structures for a manuscript, along with selected output data and structures. This directory structure contains a cut-down copy of the directories used to generate the simulation data and the analysis. In order to make this fit into the 50GB Zenodo limit, it was constructed with the following tar command: `tar -zcvf ligninsolvationstudy.tar.gz --exclude="*BAK" --exclude="*#" --exclude="*xtc" --exclude="*gro" --exclude="*log" --exclude="*[0-9].out" --exclude="*npz" --exclude="*pkl" --exclude="*npy" --exclude="*png" --exclude="*bmim*" --exclude="*old" --exclude="*dcd" --exclude="*tmp" --exclude="*xst" --exclude="*edr" --exclude="*txt" --exclude="*state_prev.cpt" LigninSolvation`, which intentionally excludes large files. The full dataset is available upon request.

Directory Descriptions

BuildSolventBoxes contains the scripts and inputs needed to make the solvent boxes suitable for use with the VMD solvate plugin.
BuildSystems assembles the lignin polymers and solvates them into a complete simulation system. Depends on the outputs from [LigninBuilder](https://github.com/jvermaas/LigninBuilder).
Equilibrium has all the equilibrium trajectories and the scripts needed to set them up.
FEP has the free energy perturbation calculation key outputs (the fepout files) and the scripts needed to set up the calculation and analyze them.

The scripts are mostly python scripts, but some are also in tcl, and have the appropriate file endings. GROMACS run input files (.tpr) and namd configuration files (.namd) may also be of general interest.