start h2o

memory total 1000 Mb
permanent_dir ./perm

scratch_dir ./data

#make a copy of rst file
prepare
read h2o_dyn.rst
write h2o_opt.rst
end
task prepare

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

md
 system h2o_opt
 cutoff 1.0 qmmm 1.0
 noshake solute
end

dft
xc b3lyp
iterations 1000
end

qmmm
maxiter 20 3000
region qm  solvent
method bfgs sd
density espfit
xyz    h2o
ncycles 20
end

task qmmm dft optimize

#generate pdb file
prepare
read h2o_opt.rst
write h2o_opt.pdb
end
task prepare

