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
152 virtual MolmecSupport::PairListAlgorithmType
153 determineMethodOfAtomPairGeneration()
159 virtual
void buildVectorOfNonBondedAtomPairs
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_;
259 MolmecSupport::PairListAlgorithmType algorithm_type_;
269 bool use_solvation_component_;