H-BOND ANALYSIS

See Keyboard Instruction CALC HBONDS. and the HBOND directive.

Tables with D-H..A Bonds are generated for hydrogen bonds satisfying the default or specified distance and angle criteria.

  1. Dist(D....A) < R(D) + R(A) + TOL1 (Default: TOL1 = 0.5 Angstrom)

  2. Dist(H....A) < R(H) + R(A) + TOL2 (Default: TOL2 = -0.12 Angstrom)

  3. Angle(D-H...A > TOL3 (Default: TOL3 = 100 Degrees)

The tolerance defaults can be changed permanently with the HBOND keyboard instruction:

e.g HBOND 1.0 0.1 110 before clicking on CALC HBOND on the main menu
or directly with the CALC HBONDS keyboard instruction: e.g. CALC HBONDS 1.0 0.1 110
In addition, various network analyses will be done.
GEOMETRY CALCULATION TOOLS PLATON HOMEPAGE

22-Nov-2023 A.L.Spek