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MMFF/Nonbonded.h File Reference

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Classes

class  ForceFields::MMFF::VdWContrib
 the van der Waals term for MMFF More...
 
class  ForceFields::MMFF::EleContrib
 the electrostatic term for MMFF More...
 

Namespaces

 ForceFields
 
 ForceFields::MMFF
 
 ForceFields::MMFF::Utils
 

Functions

double ForceFields::MMFF::Utils::calcUnscaledVdWMinimum (MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsAtom1, const MMFFVdW *mmffVdWParamsAtom2)
 calculates and returns the unscaled minimum distance (R*ij) for a MMFF VdW More...
 
double ForceFields::MMFF::Utils::calcUnscaledVdWWellDepth (double R_star_ij, const MMFFVdW *mmffVdWParamsIAtom, const MMFFVdW *mmffVdWParamsJAtom)
 calculates and returns the unscaled well depth (epsilon) for a MMFF VdW More...
 
void ForceFields::MMFF::Utils::scaleVdWParams (double &R_star_ij, double &wellDepth, MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsIAtom, const MMFFVdW *mmffVdWParamsJAtom)
 scales the VdW parameters More...
 
double ForceFields::MMFF::Utils::calcVdWEnergy (const double dist, const double R_star_ij, const double wellDepth)
 calculates and returns the Van der Waals MMFF energy More...
 
double ForceFields::MMFF::Utils::calcEleEnergy (unsigned int idx1, unsigned int idx2, double dist, double chargeTerm, boost::uint8_t dielModel, bool is1_4)
 calculates and returns the electrostatic MMFF energy More...