Description:
dreid-kernel ≤0.4.1's Buckingham::precompute finds the repulsive-wall barrier r_max via Newton's method seeded at r_min. The energy surface is monotonically increasing on (0, r_min), so the iteration converges toward r_min rather than the maximum, yielding r_max ≈ r_min and 2E_max ≈ −2D₀. forge::paramgen::generate_vdw_potentials passes this corrupted tuple verbatim into VdwPairPotential::Buckingham; the downstream kernel then triggers energy reflection at equilibrium distance, rejecting valid geometries as close contacts and producing incorrect VdW energies. Fixed in dreid-kernel v0.4.2.
Tasks:
Description:
dreid-kernel ≤0.4.1'sBuckingham::precomputefinds the repulsive-wall barrierr_maxvia Newton's method seeded atr_min. The energy surface is monotonically increasing on(0, r_min), so the iteration converges towardr_minrather than the maximum, yieldingr_max ≈ r_minand2E_max ≈ −2D₀.forge::paramgen::generate_vdw_potentialspasses this corrupted tuple verbatim intoVdwPairPotential::Buckingham; the downstream kernel then triggers energy reflection at equilibrium distance, rejecting valid geometries as close contacts and producing incorrect VdW energies. Fixed indreid-kernelv0.4.2.Tasks:
dreid-kernelto0.4.2