Update to SZMAP applications.
- 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.
- 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
- 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.