Main Page | Modules | Namespace List | Class Hierarchy | Class List | Namespace Members | Class Members
Electrostatic energy
[Energy evaluation (non-MM)]
Functions | |
| BALL_EXPORT double | calculateCoulomb (const AtomContainer &atoms) |
| Returns the electrostatic (self) energy of a molecular system. | |
| BALL_EXPORT double | calculateDistanceCoulomb (const AtomContainer &fragment) |
| Returns the electrostatic (self) energy of a molecular system. | |
Function Documentation
|
|
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()
|
|
|
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)