44 #define AMBER_NB_ENABLED "enable NB"
108 virtual
bool setup();
122 virtual
double updateEnergy()
127 virtual
void updateForces()
136 virtual
void update();
145 virtual
double getElectrostaticEnergy() const
150 virtual
double getVdwEnergy() const
160 virtual MolmecSupport::PairListAlgorithmType
161 determineMethodOfAtomPairGeneration()
167 virtual
void buildVectorOfNonBondedAtomPairs
174 void enableStoreInteractions(
bool b=true);
186 double electrostatic_energy_;
207 std::vector<
char> is_hydrogen_bond_;
215 Size number_of_h_bonds_;
231 double cut_off_electrostatic_;
235 double cut_on_electrostatic_;
240 double inverse_distance_off_on_vdw_3_;
245 double inverse_distance_off_on_electrostatic_3_;
249 double scaling_vdw_1_4_;
253 double scaling_electrostatic_1_4_;
258 bool use_dist_depend_dielectric_;
264 MolmecSupport::PairListAlgorithmType algorithm_type_;