SZMAP 1.2.1

February 2015

Update to SZMAP applications.

Improvements

  • The Water Orientation VIDA Extension now saves orientation probability data and ensemble energy, vdw and order data on probe molecules as SDData. When probes generated by this extension are written to an .sdf file, these values will be written as well.

Bug Fixes

  • The Water Orientation VIDA Extension (version 1.1.2) now displays the correct water orientations for results from SZMAP version 1.2.0.
  • GamePlan no longer crashes when all stabilization test sites clash.
  • Pch no longer treats CYS residues bonded through the sidechain to a non-CYS as anionic.
  • Pch no longer duplicates non-standard groups containing a metal (such as cofactors) and groups they are bonded to.
  • The hydrogen charge on the standard water probe is now correctly listed as +0.327 not +0.237 in Theory.