7.8 Hydrogen bonds

VEGA ZZ can evaluate the hydrogen bond energy using the CHARMM force field implemented in the HyperDrive library. The hydrogen bonds are highlighted in the main window in order to analyze them. The hydrogen bonds dialog is shown selecting Measure -> Hydrogen bonds in the context menu (press right button on the 3D visualization area):

   

In the Donors/Acceptors boxes, you can select winch atoms will be considered in the evaluation of the h-bonds. The Parameters box contains the force field parameters: Cutoff, Threshold, Attractive exponent, Repulsive exponent, HA angle cosine exponent and AA angle cosine exponent. For more information about these parameters see the CHARMM force field documentation.
Checking the Selected atom only field, the active/visible atom will be considered only.
The Label box allows to choose which labels are shown for each h-bond detected by the algorithm.
The Default button resets all parameters to the default condition, and the Show button starts the evaluation of the h-bonds.