7.8 Hydrogen bonds

VEGA ZZ can evaluate the hydrogen bond energy by CHARMM force field implemented in 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):

Hydrogen bonds    

In the Donors/Acceptors boxes, you can select which atoms will be considered in the evaluation of the H-bonds. The Parameters box includes 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 and checking Save the results, all H-bond are stored in a CSV or DIF file.
Label box allows to choose which labels are shown for each h-bond detected by the algorithm.
Default button resets all parameters to the default condition, and Show button starts the evaluation of H-bonds.