Electrostatic energy
[Energy evaluation (non-MM)]
Functions | |
| BALL_EXPORT double | BALL::calculateCoulomb (const AtomContainer &atoms) |
| BALL_EXPORT double | BALL::calculateDistanceCoulomb (const AtomContainer &fragment) |
Function Documentation
| BALL_EXPORT double BALL::calculateCoulomb | ( | const AtomContainer & | atoms | ) |
Returns the electrostatic (self) energy of a molecular system. Units are kJ/mol. Charges have to be assigned to each atom prior to a call to calculateCoulomb()
- See also:
- Atom::setCharge
- AssignChargeProcessor
| BALL_EXPORT double BALL::calculateDistanceCoulomb | ( | const AtomContainer & | fragment | ) |
Returns the electrostatic (self) energy of a molecular system. Units are kJ/mol. Charges have to be assigned to each atom prior to a call to calculateDistanceCoulomb. Dielectric constant is calculated as follows:
![\[\mathrm \varepsilon = 4 r_{ij}\nonumber \]](../../form_17.png)
- See also:
- Atom::setCharge
- AssignChargeProcessor
