title: 3x 1 µs all-atom MD trajectories; AMBER ff15ipq & SPC/Eb; T4 Lysozyme; 'Fitting side-chain NMR relaxation data using molecular simulations'
author: Kümmerer, Felix
description: Simulation data for "Fitting side-chain NMR relaxation data using molecular simulations" (https://doi.org/10.1101/2020.08.18.256024). 3 x 1 µs all-atom MD simulations of T4 Lysozyme Force field: AMBER ff15ipq with modified methyl rotation barriers1 Water model: SPC/Eb Compressed protein coordinates saved every 1 ps to enable calculation of side-chain NMR relaxation parameters Contains: 3 x GROMACS .xtc trajectory files for 3 independent simulations 3 x corresponding GROMACS .tpr topology files 1 Hoffmann, F., Mulder, F. A. A., & Schäfer, L. V. (2020). Predicting NMR relaxation of proteins from molecular dynamics simulations with accurate methyl rotation barriers. Journal of Chemical Physics, 152(8). https://doi.org/10.1063/1.5135379