SSTMap Solvation Structure and Thermodynamic Mapping

Running SSTMap Calculations

SSTMap implements two approaches for mapping water structure and thermodynamics on to solute surfaces, such as protein binding sites, the hydration site analysis (HSA) and Grid Inhomogeneous Solvation Theory (GIST). The command lines to run each of these analyses are simply run_hsa and run_gist which are the main command-line tools in SSTMap. Here we provide examples of the command line arguments required to run these analyses with different popular MD packages.

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Understanding SSTMap Output

Both run_hsa and run_gist output several files, which are named after the prefix specfied under -o flag. In this post, we will describe these outputs.

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