Zap TK 2.1.0

New features

  • Internal defaults have been changed for the OEZap object. The internal dielectric now has a default of 1.0, the boundary spacing now has a default of 4.0, and the default number of iterations has been set to 10. The change from 2.0 to 1.0 for the internal dielectric led to dramatically improved results when we performed tests with the Rizzo set, with the RMS error for vacuum-water transfer energy decreasing by more than half.

  • Large manual update with complete examples and API documentation.

  • OEZap::IsFocusTargetSet has been added, which returns a bool which indicates whether the focus target has been set.

  • New examples for focusing and forces have been added

  • All examples have been ported across all three languages (C++, Java, Python)

  • Examples assign MMFF94 charges by default

Bug fixes

  • Internal and external dielectrics are now properly reset each time the OEBind instance is used.

  • Internal error checking has been added so that no internal calculations will be attempted if OEZap::SetMolecule fails. (OEZap::SetMolecule most often fails because all charges are equal to zero.) Calls to methods that would attempt to run internal calculations (e.g. OEZap::CalcSolvationEnergy) will return zero or false.

  • Internal summations in OEBind use doubles now instead of floats for appropriate precision

  • Charges are properly assigned to both the refmol and fitmol in the calc_et.cpp example.

  • Examples perform error checking when opening files