Fork me on GitHub

Energy and Structure Analysis Commands

Command Purpose
Density The Density command calculates the mean system density for single topology systems.
Energy The Energy command calculates the potential energy of the system.
FeatureMap The FeatureMap command creates a feature map for a given protein structure.
Solvator The Solvator command adds a box of solvent and optionally couter-ions around a solute.
Timer The Timer command times the computation of the potential energy and gradient.
Volume The Volume command calculates the surface area and volume using the GaussVol (default) or Connolly algorithm.