This repository provides the supporting information of study small molecule solvation by particle mesh Ewald based Grid Inhomegeneous Solvation Theory (PME-GIST).
Under each folder named by molecule name, the follwing files are included:
molecule.sdf: the initial structure file of the molecule.
molecule_MD#_GIST-2016-energy-dens.dx: the energy density calculated by GIST-2016 using minima image convention algorithm.
molecule_MD#_PME-GIST-energy-dens.dx: the energy density calculated by PME-GIST using particle mesh Ewald algorithm.
molecule_MD#_GIST-TSsix-dens.dx: the temperatue entropy calculated by GIST.
molecule_MD#_polulation.dx: the number of water molecule in each voxel.
molecule_radial_distribution.png: the solvation energy, entropy and free energy integrated within the region of different distance to the solute.
"#" stands for the MD replicate index, the dx file is grided data in OpenDx file format.