Inputs to calculate the solvation free energies of ECC ions in SPCE water

Scripts and input files for the calculation of the solvation free energies of selected cations with the ECC model. The simulation box contains one cation and 800 water molecules. The ion topologies are from https://bitbucket.org/hseara/ions. Notably, before comparison with experimental values, the electronic solvation free energy contribution must be added to the result [1], as well as the correction due to the use of neutralizing charge density [2].

In each folder, ./run.sh creates the folders representing different lambda values in the free energy perturbation approach and performs the respective calculation in each folder. There are a total of 31 windows (11 for electrostatics and 20 for Lennard-Jones). After running the script, the free energy can be extracted by

gmx bar -f ?/md.xvg ??/md.xvg -temp 298 -o -b 100

The results are reported in DOI: [ADD]

[1] DOI: 10.1021/ct9005807

[2] DOI: 10.1080/08927022.2015.1121544