Example: Print Bond Length and Bond Angle Deviations
The following example shows how to print all covalent bond lengths and
angles that deviate respectively by more than 0.1 Å and 10.0
from the equilibrium values. It
also provides information about the rms deviation of the selected
bonds and angles.
print threshold=0.1 bonds
print threshold=10.0 angles
Xplor-NIH 2023-11-10