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class CharmmNonBonded
: ForceFieldComponent
{
%TypeHeaderCode
#include <BALL/MOLMEC/CHARMM/charmmNonBonded.h>
%End
public:
CharmmNonBonded();
CharmmNonBonded(ForceField&);
CharmmNonBonded(const CharmmNonBonded&);
~CharmmNonBonded() throw();
virtual bool setup() throw(TooManyErrors);
virtual double updateEnergy() throw();
virtual void updateForces() throw();
virtual double getElectrostaticEnergy() const throw();
virtual double getVdwEnergy() const throw();
virtual double getSolvationEnergy() const throw();
};
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