Add utility functionality to diagnose energy differences between forcefields (IPython notebook) per #123 #124
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…ters, allows visualization. Includes supporting files.
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Adding utility functionality as discussed in issue #123 in the form of an IPython notebook in
utilities/SMIRFF_vs_frosstto take SMIRFF energies for the zinc set of molecules and compare against parm@frosst energies on the same molecules, allowing the user to drill down and see which specific parameters in which specific molecules are responsible for the energy differences.Also makes some minor adjustments to
forcefield_utilsto allow thecompare_system_energiesand related functions to be used not just to require energies to be equal but to check whether they are equal.Should be useful to @cbayly13 in the short term.