# Ground-state ESPF QM/MM molecular dynamics (runtype=md).
#
# Same water dimer as the single-point deck, now propagated with an OpenMM
# integrator: the QM water (atoms 0-2) moves under the embedded QM/ESPF force,
# the MM water under the force field, coupled through ESPF electrostatics.
# This is the ground-state QM/MM MD path (QMMM_MD); it needs OpenMM and is not
# part of `openqp --run_tests all`.  For EXCITED-state / nonadiabatic QM/MM
# dynamics use runtype=namd instead (see the SOC-NAMD-QMMM tutorial).
[input]
runtype    = md                      # ground-state QM/MM MD (OpenMM integrator)
qmmm_flag  = True
method     = hf
functional = bhhlyp
basis      = 6-31g
charge     = 0

[scf]
type         = rhf
multiplicity = 1

[qmmm]
pdb_file         = water_dimer.pdb   # full QM+MM system (MD path reads it here)
forcefield_files = tip3p.xml
qm_atoms         = 0-2               # 0-based indices of the QM water
cutoff           = NoCutoff          # isolated cluster (use PME for a periodic box)
embedding        = electrostatic     # full ESPF electrostatic embedding
n_steps          = 5                 # number of MD steps (raise for a real run)
timestep         = 0.5               # fs
ensemble         = nve               # microcanonical (Verlet); nvt/npt = Langevin
temperature      = 300.0             # K (initial velocities / thermostat target)