Potentials of Mean Force for Solutes in mW water

Potentials of Mean Force for Solutes in mW water The repository contains the main raw results of the calculation of the potential of mean force between spherical solutes in mW water using well-tempered metadynamics. The simulations were performed using LAMMPS+PLUMED with the mW water model. The solute is modelled as a spherical particle with repulsive solute-solute interaction and Morse (with large cutoff) solute-water interactions. The potential of mean force is calculated for both the case when the solute water interaction is purely repulsive (hard solute) and when it is attractive (attractive solute). The results are stored in the `BIAS...` directories, where the directory name corresponds to the parameters used for the metadynamics simulation. PLUMED is used to perform the metadynamics simulations, and the input files for equilibration and PMF calculations are provided in each directory.