Molecular dihedral isomerization in viscogenic media dataset

Raw data files for dihedral angles and intra-molecular distance reaction coordinates (RC) for butane and decane isomerization under various viscogenic conditions. Data was generated using GROMACS simulation package (version 2020). Data originally appeared in Dalton, B. A., Kiefer, H, and Netz, R. R., Nature Communication 2024 (currently arXiv:2309.07521). For each condition and each RC, we provide trajectories for a total length of 580 ns. Additional data is available upon request.Three data sets are as follows:

Butane_theta.tar.gz - dihedral angle RC for butane under various viscogenic conditions

Butane_d14.tar.gz - intra-molecular distance RC for butane under various viscogenic conditions

Butane_theta.tar.gz - dihedral angle RC for decane under various viscogenic conditions (data provided for inner and outer dihedrals)

For each data set, there are 10 sub-directories, each corresponding to a unique viscogenic condition (only 6 for decane):

frac_00 - standard, pure water. No glycerol and no mass scaling

frac_10, frac_20, frac_30, frac_40, frac_50, frac_60: water glycerol mixed solvents with 10%, 20%, 30%, 40%, 50%, 60% mass-fraction glycerol, respectively

 mass_03, mass_05, mass_10 - super-heavy water with mass scaled by a factor or 9, 25, and 100 (resulting viscosity scaled by a fact or 3, 5, and 10)

All data is provided at full resolution such that the time step is 0.002 fs for all files (time stamps not inluded). NOTE: dihedral angles are NOT unwrapped. Intra-molecular distance, however, are unwrapped for periodic boundary conditions. Dihedral angle data was generated using gmx angle native GROMACS library.  Data sets are compressed as tar.gz files.