######## initialization #########

units  real

atom_style     full
boundary       p p p

pair_style   hybrid/overlay lj/cut/coul/long 9.0 hbond/dreiding/lj 4 2.5 3.5 120 
bond_style     harmonic
angle_style    harmonic
dihedral_style opls
kspace_style pppm 1.0e-4

################# atom definition ###################

read_data fixed.data

pair_coeff 1 1 lj/cut/coul/long 0.1553 3.166
pair_coeff 1 2 lj/cut/coul/long  0.0 0.0
pair_coeff 1 3 lj/cut/coul/long  0.1012 3.3288
pair_coeff 1 4 lj/cut/coul/long  0.0683 2.8134
pair_coeff 1 5 lj/cut/coul/long  0.1012 3.3288
pair_coeff 1 6 lj/cut/coul/long  0.1625 3.1429
pair_coeff 1 7 lj/cut/coul/long  0.0 0.0
pair_coeff 1 8 lj/cut/coul/long  0.1043 3.4411
pair_coeff 2 2 lj/cut/coul/long  0.0 0.0
pair_coeff 2 3 lj/cut/coul/long  0.0 0.0
pair_coeff 2 4 lj/cut/coul/long  0.0 0.0
pair_coeff 2 5 lj/cut/coul/long  0.0 0.0
pair_coeff 2 6 lj/cut/coul/long  0.0 0.0
pair_coeff 2 7 lj/cut/coul/long  0.0 0.0
pair_coeff 2 8 lj/cut/coul/long  0.0 0.0
pair_coeff 3 3 lj/cut/coul/long  0.066 3.5
pair_coeff 3 4 lj/cut/coul/long  0.0445 2.958
pair_coeff 3 5 lj/cut/coul/long  0.066 3.5
pair_coeff 3 6 lj/cut/coul/long  0.1059 3.3045
pair_coeff 3 7 lj/cut/coul/long  0.0 0.0
pair_coeff 3 8 lj/cut/coul/long  0.068 3.618
pair_coeff 4 4 lj/cut/coul/long  0.03 2.5
pair_coeff 4 5 lj/cut/coul/long  0.0445 2.958
pair_coeff 4 6 lj/cut/coul/long  0.0714 2.7928
pair_coeff 4 7 lj/cut/coul/long  0.0 0.0
pair_coeff 4 8 lj/cut/coul/long  0.0458 3.0578
pair_coeff 5 5 lj/cut/coul/long  0.066 3.5
pair_coeff 5 6 lj/cut/coul/long  0.1059 3.3045
pair_coeff 5 7 lj/cut/coul/long  0.0 0.0
pair_coeff 5 8 lj/cut/coul/long  0.068 3.618
pair_coeff 6 6 lj/cut/coul/long  0.17 3.12
pair_coeff 6 7 lj/cut/coul/long  0.0 0.0
pair_coeff 6 8 lj/cut/coul/long  0.1091 3.416
pair_coeff 7 7 lj/cut/coul/long  0.0 0.0
pair_coeff 7 8 lj/cut/coul/long  0.0 0.0
pair_coeff 8 8 lj/cut/coul/long 0.07 3.74


pair_coeff  6   6       hbond/dreiding/lj  7 i 0.0 3.0 4 3.499 3.5 70.0 ##### change the hb parameter(angle and distance) #####
#pair_coeff  6   6       hbond/dreiding/lj  2 i 0.0 3.0 4 3.499 3.5 70.0 ##### change the hb parameter(angle and distance) #####
#pair_coeff  1   6       hbond/dreiding/lj  2 i 0.0 3.0 4 3.499 3.5 70.0 ##### change the hb parameter(angle and distance) #####


################ groups #####################

neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes page 100000 one 2000
timestep 1

group g   type 8
group Et  type <> 3 7
group w   type 1 2
group sol type <> 1 7
group w-g type 1 2 8
group Et-g type <> 3 8
group g1  id   <> 13270 13949
group g2  id   <> 13950 14629

group molw type 1
group mole type 6
group molwe type 1 6

fix shake w shake 0.0001 20 0 b 1 a 1

################ variable & compute & fixes ######################

compute myrdf all rdf 100 1 1 6 6 1 6 6 1 8 8


fix 6 all ave/time 50 1 50 c_myrdf file conf-rerun-rdf mode vector ave running overwrite start 1140100

compute hb  all pair  hbond/dreiding/lj                        #command to compute hydrogen bonding



variable hbw  equal c_hb[1]
#variable hbe  equal c_hbe[1]
#variable hbwe equal c_hbwe[1]

############### thermo ###########################


thermo 1
thermo_style custom step cpu temp press pe ke etotal evdwl ecoul v_hbw

############### rerun #################################

rerun conf-25eth-run.lammpstrj dump x y z box yes trim yes