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Electrostatics / apbs-pdb2pqr

APBS - software for biomolecular electrostatics and solvation
http://www.poissonboltzmann.org/
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Upgrade graphcut #411

Closed lizutah closed 8 years ago

lizutah commented 8 years ago

@sobolevnrm fixed the numerous and crazy bugs. The code in https://github.com/Electrostatics/graphcut (python3) has major changes from the version in PDB2PQR. We need to replace that version (and any others out there) as soon as possible.

kmonson commented 8 years ago

Fixed in 9608170290137bc80ed4bf7ac555bc3312c111b9. (Yes, I forgot to put the issue number in my commit message again. Sue me. :P)

In @sobolevnrm's fixed graphcut code it would output 3 curves for each HIS residue. I removed the two extra curves as they produce lots of warnings in PDB2PKA and are not used. Re-adding them is as simple as uncommenting two lines in titration_curve.py if desired.