# QMMM with PySCF

units           real
atom_style      full

pair_style      lj/cut/coul/long 12
pair_modify     mix arithmetic

bond_style      harmonic
angle_style     harmonic
dihedral_style  none
improper_style  none

kspace_style    pppm 1e-5

read_data       data.water

# QM atoms are 1st water
# MM atoms are 2nd water

group           qm molecule 1
group           mm molecule 2

# remove bonds/angles between QM atoms
# set charges to zero on QM atoms

delete_bonds    qm multi remove special
set             group qm charge 0.0

neighbor        2.0 bin
neigh_modify    delay 0 every 1 check yes

velocity        all create 300.0 87287 loop geom

# QMMM dynamics

timestep        2.0

fix		1 all nve

fix             2 qm mdi/qmmm direct elements O H
fix_modify      2 energy yes

thermo_style    custom step cpu temp ke evdwl ecoul epair emol elong &
                f_2 pe etotal press

thermo          1

mdi             plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" &
                extra "-pbc no" command "run 10"