dimension       3
boundary 	p p p
units           real
atom_style      full
bond_style 	harmonic
angle_style	harmonic
dihedral_style  opls
improper_style  cvff
special_bonds 	lj/coul 0.0 0.0 0.5

read_data	config-orc-form1.txt

group A1 id 3
group A2 subtract all A1
group H1 type 4 
group H2 type 6
group hyd union H1 H2 
group A3 subtract A2 hyd
neighbor        2.0 bin
neigh_modify    delay 0 every 1 check yes

#      lenard-jones truncated at rc     cutoff 
pair_style  lj/cut/coul/long   9.0 
pair_coeff      1 1   0.17	3.07
pair_coeff      2 2   0.07	3.55
pair_coeff      3 3   0.066     3.5
pair_coeff      4 4   0.00      0.00
pair_coeff      5 5   0.03      2.42
pair_coeff      6 6   0.03      2.50
pair_modify     tail yes mix geometric
kspace_style pppm 1.0e-5

# chosen ensemble
fix             5 A2 nve

#v-rescaling
fix		7 all temp/csvr 300 300 10 22547 

fix             8 A3 spring/self 0.0002
fix_modify      8 energy yes
fix             9 H1 spring/self 0.0008
fix_modify      9 energy yes
fix             10 H2 spring/self 0.0008
fix_modify      10 energy yes

restart 	500000 config_1.txt 

thermo          1000
thermo_style custom  step f_8 f_9 f_10

dump 		1 all xyz 500000 out.atom

timestep       0.1
run            1000000