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RDKit
Open-source cheminformatics and machine learning.
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#include <ForceField/Contrib.h>
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... | |