9 #ifndef BALL_MOLMEC_CHARMM_NONBONDED_H
10 #define BALL_MOLMEC_CHARMM_NONBONDED_H
16 #ifndef BALL_MOLMEC_PARAMETER_LENNARDJONES_H
20 #ifndef BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
24 #ifndef BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
28 #ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
32 #ifndef BALL_MOLMEC_COMMON_SUPPORT_H
51 #define CHARMM_NB_ENABLED "enable NB"
113 virtual
bool setup();
122 virtual
double updateEnergy()
127 virtual
void updateForces()
132 virtual
double getElectrostaticEnergy() const
137 virtual
double getVdwEnergy() const
142 virtual
double getSolvationEnergy() const
153 determineMethodOfAtomPairGeneration()
159 virtual
void buildVectorOfNonBondedAtomPairs
160 (const std::vector<std::pair<
Atom*,
Atom*> >& atom_vector);
172 double electrostatic_energy_;
180 double solvation_energy_;
196 vector<
bool> is_torsion_;
216 float cut_off_electrostatic_;
220 float cut_on_electrostatic_;
224 float cut_off_solvation_;
228 float cut_on_solvation_;
232 float inverse_difference_off_on_vdw_3_;
236 float inverse_difference_off_on_solvation_3_;
240 float inverse_difference_off_on_electrostatic_3_;
244 float scaling_vdw_1_4_;
248 float scaling_electrostatic_1_4_;
253 bool use_dist_depend_dielectric_;
269 bool use_solvation_component_;
#define BALL_CREATE(name)