LAMMPS + MOPAC/xTB QM-MD via MDI (xTB engine side)

Engine-side (xtb_step) notes for the campaign that lets LAMMPS run MD with forces from a QM engine over the MDI protocol. This drop adds the xTB/tblite engine, mirroring the MOPAC engine.

Contents:

• xTB MDI engine – drive LAMMPS MD with tblite over MDI
  • Scope
  • What xTB advertises
  • How it differs from the MOPAC engine
  • Engine launch
  • Open / to verify
  • References