Figure 1

Axial average flux (water molecules per ns) through a (16, 0) CNT for electric field $E_z=1.0\mathrm{V}{\mathrm{nm}}^{-1}$ versus cutoff length $r_c$ for simple and shifted cutoff schemes in GROMACS and LAMMPS. The inset shows the conditional (as defined in 2) and the unconditional cumulative flux for $r_c=1.0\mathrm{nm}$ in GROMACS as a function of time.Reuse & Permissions