Deciphering the anion dynamics in the fully deuterated pyridinium-based ionic liquid [C5Py][NTf2] via 19F fast field cycling NMR relaxometry and MD simulation

This repository is associated with the scientific publication titled 'Deciphering the anion dynamics in the fully deuterated pyridinium-based ionic liquid [C5Py][NTf2] via 19F fast field cycling NMR relaxometry and MD simulation'. The "sim_exp_data.zip" folder contains both simulation input files and experimental data in agr format corresponding to the figures in the paper. Input files for MD simulations with GROMACS in the "C5Py_NTf2_sim_data" folder structured as follows: C5Py_NTf2_sim_data > temperature(K) > files(in gro,top,mdp file formats) START.gro: coordinate file with the equilibrated initial configuration topol.top: topology file for the specific system sim1out.mdp: MDP file with the simulation parameters (generated by GROMACS) You can find the computational framework FreeDRelax used for the theoretically predicted relaxation rate employing MD simulations in the GitHub directory under Paschek-Lab https://github.com/Paschek-Lab/FreeDRelax Data shown in the figures 4 to 12 of the publication are provided as xmgrace-compatible "*.agr" files in the "agrfiles" folder. Experimental fast field cycling NMR relaxation data is provided in file "fig12.agr", covering all investigated temperatures.