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Energy and Structure Analysis Commands for Testing Purposes

Command Purpose
test.CoordShakeEnergy The CoordShakeEnergy command evaluates the energy of a system before and after moving coordinates by a fixed offset. This is useful to test coordinate restraints.
test.EnergyOpenMM The EnergyOpenMM command computes the energy and gradient using both FFX and OpenMM.
test.Gradient The Gradient command tests the analytic energy gradient against one computed using finite-differences of the potential energy.
test.LambdaGradient The LambdaGradient command tests the analytic thermodynamic path parameterized by Lambda numerically.
test.MultiRes The MultRes command evaluates the energy of a MultiResidue system.
test.PrmToProperty The PrmToProperty command converts a TINKER *.prm file to Java properties.
test.RGNtoPDB The RGNtoPDB command converts RGN output (a *.tertiary file) to PDB format.
test.SaveAsConstantPhPDB THe SaveAsConstantPhPDB command saves a PDB file that includes all titrating tautomer hydrogen atoms.