Data for: Cis-pinonic acid diffusion in several aerosol-like environments: A molecular dynamics study

Initial configurations and topology files of all systems simulated. .gro files ~ initial configurations .top and .itp files ~ topology and coefficients files .mdp file ~ regarding the simulation of one system at T =400 K Example: System 5, according to Table 1, contains 2000 CPA molecules, 1080 water molecules and 1500 ions (500 SO4 and 1000 NH4). It's corresponding initial configuration is the file "2000_cpa_1500_ions_1080_water.gro.