SZMAP 1.2.1

June 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 1.1.3) now displays the correct water orientations for results from szmap version 1.2.0. It is also more compatible with 2D depictions in the 3D display.
  • gameplan no longer crashes when all stabilization test sites clash.
  • pch option -nonsymmetrized_charges now works to control AM1BCC partial charges. The default has been changed to true so as not to alter the default behavior.
  • 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 SZMAP Theory.

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