Package ffx.potential.commands.test

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