BALL 1.5.0
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Functions

Functions

BALL_EXPORT double BALL::calculateCoulomb (const AtomContainer &atoms)
 
BALL_EXPORT double BALL::calculateDistanceCoulomb (const AtomContainer &fragment)
 

Detailed Description

Function Documentation

◆ calculateCoulomb()

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

◆ calculateDistanceCoulomb()

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:

\[\mathrm
  \varepsilon = 4 r_{ij}\nonumber
\]

See also
Atom::setCharge
AssignChargeProcessor