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RDKit
Open-source cheminformatics and machine learning.
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Variables | |
const double | lambda =0.1332 |
scaling factor for rBO correction More... | |
const double | G =332.06 |
bond force constant prefactor More... | |
const double | amideBondOrder =1.41 |
special case bond order for amide C-N bonds. More... | |
const double ForceFields::UFF::Params::amideBondOrder =1.41 |
special case bond order for amide C-N bonds.
Definition at line 91 of file UFF/Params.h.
const double ForceFields::UFF::Params::G =332.06 |
bond force constant prefactor
Definition at line 90 of file UFF/Params.h.
const double ForceFields::UFF::Params::lambda =0.1332 |
scaling factor for rBO correction
Definition at line 89 of file UFF/Params.h.
Referenced by BFGSOpt::linearSearch().