Electrostatic energy
[Energy evaluation (non-MM)]

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

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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:

See also:

Atom::setCharge

AssignChargeProcessor