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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Non-integer charge calculated incorrectly #264

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

See https://github.com/Electrostatics/pdb2pqr/commit/b01ea7725f323ba0848f5527cc7bc30148c7c04f#commitcomment-62700592

Code uses int instead of round.