Simulation setup, run and analysis files for simulating the free energy of a chloride ion at a graphene interface using thermodynamic integrations as presented in P. Loche, C. Ayaz, A. Schlaich, D. J. Bonthuis, and R. R. Netz, ‘Breakdown of Linear Dielectric Theory for the Interaction between Hydrated Ions and Graphene’, J. Phys. Chem. Lett., vol. 9, no. 22, pp. 6463–6468.
Some Analysis scripts require the analysis toolkit MAICosS. The folders vdw, coul_- and coul_+ contain the input files for the Lennard-Jones the negative and positive Coulomb part of thermodynamic integration simulations.