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):
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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. |