RDKit
Open-source cheminformatics and machine learning.
MMFF/BondStretch.h File Reference

Go to the source code of this file.

Classes

class  ForceFields::MMFF::BondStretchContrib
 The bond-stretch term for MMFF. More...
 

Namespaces

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

Functions

double ForceFields::MMFF::Utils::calcBondRestLength (const MMFFBond *mmffBondParams)
 returns the MMFF rest length for a bond More...
 
double ForceFields::MMFF::Utils::calcBondForceConstant (const MMFFBond *mmffBondParams)
 returns the MMFF force constant for a bond More...
 
double ForceFields::MMFF::Utils::calcBondStretchEnergy (const double r0, const double kb, const double distance)
 calculates and returns the bond stretching MMFF energy More...