start h2o

memory total 1000 Mb
permanent_dir ./perm

scratch_dir ./data

#make a copy of rst file
prepare
read h2o_ref.rst
write h2o_dyn.rst
end
task prepare

basis 
 * library "6-31+G*"
end

dft
xc b3lyp
iterations 1000
end

md
 system h2o_dyn
 cutoff 1.0 qmmm 1.0
 noshake solute
 isotherm 0 298.15 anneal 0 3
 data 5000
 print step 100 stat 1000
 record rest 1000 prop 200
end

task qmmm dft energy
qmmm
region solvent
maxiter 3000
density espfit
end

task qmmm dft optimize
task qmmm dft dynamics

#generate pdb file
prepare
read h2o_dyn.rst
write h2o_dyn.pdb
end
task prepare

