gisttools (Grid Inhomogeneous Solvation Theory)
github.com/liedllab/gisttoolsgisttools is a Python package and set of Jupyter notebooks designed to compute the free energy of solvation of molecules on a 3D grid using Grid Inhomogeneous Solvation Theory (GIST). It allows for detailed analysis of solvation energetics (energy and entropy contributions) around proteins and small molecules.
Sourced from
- GitHub — github.com/liedllab/gisttools