Particle trajectory data from MD simulations for neat water and salt aqueous solutions

Particle trajectory data from MD simulations utilizing the TIP4P/2005 water model and the Madrid-2019 force field. The simulation systems contain 4000 water molecules and different number of solute ion group (NaCl, KCl or CaCl2) to achieve concentration ranging from 0M to about 5.0M. The simulations were commenced within an NVT ensemble for 1ns and were then carried out in an NPT ensemble for 11ns with a time step of 1fs at a temperature ranging from 223.15K to 373.15K and a pressure of 1bar. Particle trajectories of a total of 101 moments were recorded at a uniform interval of 0.1ns in the last 10ns simulation.