An atomistically informed multiscale approach to the intrusion and extrusion in hydrophobic nanopores

Data from Molecular Dynamics simulations.

Files ending in .dat are the "measurement" files and are the files required to compute the free energy and diffusivity from the simulation data. The normal sintax is eqX.dat where X is the imposed filling of the pore. The names of the folders represent the pressure at which the filling was taken (0 MPa, -20 MPa, 60 MPa)

We also attach one trajectory file, 0.xyz and one LAMMPS output file, 0.log, which should be enough to reproduce the simulation script, in conjuction with 0.data, the initial condition.