Uses of Package
ffx.potential.commands.test
Packages that use ffx.potential.commands.test
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Classes in ffx.potential.commands.test used by ffx.potential.commands.testClassDescriptionThe Gradient script evaluates the consistency of the energy and gradient.The LambdaGradient script tests numeric gradients w.r.t. lambda against numeric, finite-difference gradients
Usage:
ffxc test.LambdaGradient [options] <filename> [file2...]The Gradient script evaluates the consistency of the energy and gradient for CpHMD.The PrmToProperty script converts a TINKER *.prm file to Java properties.The ReorderAtoms script sorts the atoms within an XYZ file based on atomic weight.Save a PDB file that includes all titrating tautomer hydrogen atoms.