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
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Van: Keller, Jacob
Verzonden: 10-6-2014 4:45
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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
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Jacob Pearson Keller, PhD
Looger Lab/HHMI Janelia Farms Research Campus
19700 Helix Dr, Ashburn, VA 20147
email: [log in to unmask]
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