HybridParameters Struct Reference

Public Attributes
double	switchGradient = 5.0

Member Data Documentation

switchGradient

double switchGradient = 5.0

|g|_inf threshold at which the Hybrid algorithm hands off from ABC-FIRE to L-BFGS. Units match the gradient reported by the energy model (kJ/(mol*Angstrom) for Avogadro's built-in force fields). The 5.0 default is "FIRE got close, let L-BFGS finish" — tuned on caffeine / tpy-Ru / 1CRN UFF. Set lower for tighter FIRE-only runs, higher to let L-BFGS take over sooner.

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The documentation for this struct was generated from the following file:

• energyoptimizer.h