fix(md): reflect OXT across C-CA axis so GBSA stops NaNing on Linux CPU

fix(md): add missing C-terminal OXT so unterminated termini (1TIM HIS 248) build in OpenMM

fix(md): BioPython fallback crash on Atom.element.name ('str' object has no attribute 'name')

feat(md): temperature/KE, Rg and SASA traces; fix OpenMM in deployed image

feat(md): real OpenMM production runs with accurate Ca RMSD