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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Fix binding energy of nitrogenous hydrogen bonds. #259

Closed primaryodors closed 1 year ago

primaryodors commented 1 year ago 
          There are still more problems.
clear; make test/aniso_test && test/aniso_test "CCC[NH2]" H12 O                
Binding energy: -3.09376 out of an optimal -8 kJ/mol.
clear; make test/aniso_test && test/aniso_test "CCC[NH3+]" H12 O                                                                                             
Binding energy: -0 out of an optimal -8 kJ/mol.

Originally posted by @ssepeq in https://github.com/primaryodors/primarydock/issues/254#issuecomment-1565868735

Find out if this is happening because of the changes made for electronegativity-based polarity calculations in #254. The optimal and actual binding strengths output by the anisotropy test must match what's in the bindings.dat file.

primaryodors commented 1 year ago

Can base this off of the ssepeq-bb-selection-fixes branch and include it in PR #254.