Asymmetric Ions in Solution are Active Brownian Particles

This dataset contains molecular-dynamics trajectory data used to analyze electrostatic forces, Lennard-Jones forces, vectors from the dummy atom to the ion, and velocity trajectories for LJ and LJP solutes in water. The deposited data are organized into three main parts. The folders "distance-large-mass_LJ/" and "distance-large-mass_LJP/" contain simulations as a function of charge-separation distance d for the large-mass system. The folder "distance-normal-mass/" contains simulations as a function of d for the normal-mass system. The folder "Temperature/" contains long simulations as a function of temperature. The force folders contain "electric_force.dat" and "vdw_force.dat", corresponding to electrostatic and Lennard-Jones force trajectories, respectively. The vector folder contains "vphsdum_phs-dum.dat", corresponding to the vector trajectory from the dummy atom to the ion. The velocity folder contains "vel_COM_lj_101_150ns.dat", corresponding to the center-of-mass velocity trajectory of the ion. The uploaded ZIP files include the trajectory data and a README file describing the folder structure, simulation details, and file contents.