units		real
atom_style	full 

pair_style	lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style	class2
angle_style	harmonic
kspace_style	pppm/tip4p 0.0001

read_data	data.h2o-quantum

pair_coeff  * 2  0.0     0.0
pair_coeff  1 1  0.1852  3.1589022

#q-tip4pf bond parameters
bond_coeff      1 0.9419 607.19354  -1388.6516 1852.577
angle_coeff     1 43.93  107.4

timestep	0.5

# mean velocity is higher than target T because of zero point energy
velocity        all create 800.0 1112 dist gaussian mom yes

thermo          100
thermo_style    custom step temp pe ke etotal

# some problem
fix	 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
fix_modify 1 energy no

#dump		1 all atom 100 h2o-smart.lammpstrj

#dump		2 all image 1000 h2o-smart.*.jpg element element &
#		zoom 1.4
#dump_modify	2 pad 5 element O H

#dump		3 all movie 100 movie.mp4 element element &
#		zoom 1.4
#dump_modify	3 pad 5 element O H

run		10000

