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Electrostatics at OpenEye
C++ Programming Manual
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5.3 OECoulombicSelfEnergy 

float OECoulombicSelfEnergy(const OEChem::OEMolBase &mol, float D)

Returns the interal energy of a molecule from it's partial charges in universal dielectric D using Coulomb's Law.

Previous Page Up One Level Next Page ZAP
Electrostatics at OpenEye
C++ Programming Manual
Contents Index
Previous: 5.2 OECoulombicAtomPotentials Up: 5. OEZap Functions Next: 5.4 OEMakeETGrid
Documentation released on June 4, 2008.