feat(md): verified force field/solvent menu (ff14SB/ff15ipq/ff19SB/amberfb15/CHARMM36 x OBC1/OBC2/GBN2) with alanine-dipeptide createSystem startup probe; explicit errors for invalid combos; dynamic frontend menu

fix(md): raise production budget to 25 min so runs aren't clamped to ~3 ps

fix(md): don't abandon long jobs after 5 min + trim workload

feat(md): clay simulation-parameter controls (force field, solvent, run length)

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

fix(md): surface real OpenMM error message + traceback in fallback diagnostics

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

fix: ADMET import error + MD secondary structure accuracy

debug: add OpenMM verification steps + startup check so we can see what fails

fix: remove invalid has_anisou call from BioPython fallback

fix: remove invalid CaPPD import from BioPython fallback

fix: OpenMM via micromamba + BioPython structural fallback, real error messages

feat: scientifically accurate MD simulation with OBC2 solvent, Kabsch RMSD, per-residue RMSF

Fix MD simulation: OpenMM fallback, PDB ID propagation, better error handling

Phase 3a/4/5: ADMET descriptors (RDKit), MD simulation (OpenMM), function prediction (DeepFRI-inspired) — backend + frontend