Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST

The expulsion of water from surfaces upon molecular recognition and nonspecific association makes a major contribution to the free energy changes of these processes. In order to facilitate the characterization of water structure and thermodynamics on surfaces, we have incorporated Grid Inhomogeneous Solvation Theory (GIST) into the CPPTRAJ toolset of AmberTools. GIST is a grid‐based implementation of Inhomogeneous Fluid Solvation Theory, which analyzes the output from molecular dynamics simulations to map out solvation thermodynamic and structural properties on a high‐resolution, three‐dimensional grid. The CPPTRAJ implementation, called GIST‐cpptraj, has a simple, easy‐to‐use command line interface, and is open source and freely distributed. We have also developed a set of open‐source tools, called GISTPP, which facilitate the analysis of GIST output grids. Tutorials for both GIST‐cpptraj and GISTPP can be found at ambermd.org. © 2016 Wiley Periodicals, Inc. The expulsion of water from surfaces upon molecular recognition and nonspecific association makes a major contribution to the free energy changes of these processes. To assist in quantifying this contribution, grid inhomogeneous solvation theory (GIST) was implemented into AmberTools CPPTRAJ, a freely distributed, open‐source software package. GIST maps out solvation structural and thermodynamic properties on a high‐resolution grid. Here, GIST‐cpptraj is documented and its functionality is described.