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