This archive contains all input files needed to run the molecular dynamics simulations for calculating hydration free energies of water using GROMACS (sub-folder "dGsol"). These include the topologies ("system.top"), initial configurations ("conf_*.gro"), input control files ("prod*.mdp") and run scripts ("run*.sh). It also contains a Perl script used to analyse the output data from GROMACS ("run_analysis.pl"), producing a Hamiltonian gradient profile suitable for numerical integration.
It also contains input files for equilibrating a liquid-phase box, from which the enthalpy of vapourisation can be computed, as well as other liquid phase properties if desired (sub-folder "dHvap").
Finally, it also contains the Python scripts used to calculate the polarisation contributions given a set of multipole moments, and to calculate dipole and quadrupole moments from a set of AIMD trajectories. The scripts are included in folder "scripts".
The simulation data is organised first by molecular model, then by property. The data has not been made public before.