Hi Jacob, Modeling programs need to take hydrogen bonding into account in their force fields so they typically have good measures for hydrogen bonds. I personally use YASARA to get the numbers you want. This is also what PDB_REDO uses to give you the hydrogen bond energy and the the number of hydrogen bonds for each ligand.
Cheers, Robbie Sent from my Windows Phone ________________________________ Van: Keller, Jacob Verzonden: 10-6-2014 4:45 Aan: CCP4BB@JISCMAIL.AC.UK Onderwerp: [ccp4bb] H-Bond Energy Vs. Length/Geometry/Charge? Dear Crystallographers, Is anyone aware of a relationship between H-bond distance and energy thereof, maybe with a little geometry and +/- charge thrown in? I am looking at a structure with many H-bonds to a ligand, and wondered about the relative importance of each. JPK ******************************************* Jacob Pearson Keller, PhD Looger Lab/HHMI Janelia Farms Research Campus 19700 Helix Dr, Ashburn, VA 20147 email: kell...@janelia.hhmi.org *******************************************
