dimension 3
   units     metal
   boundary  p p p

   atom_style    full
   neighbor      3.0 bin
   neigh_modify  delay 0 every 1 check yes 
   read_data    coh5.data
   
bond_style    harmonic
bond_coeff    1 23.983 0.96
#bond_coeff    1 0 0.96

pair_style    hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 3.3 3.5 150

pair_coeff    1 1   lj/cut  0.0074 3.12
pair_coeff    3 3   lj/cut  0.0074 3.12
pair_coeff    1 3   lj/cut  0 3.12

pair_coeff    1 2  lj/cut 0.0025 2.0054
pair_coeff    1 4  lj/cut 0 2.0054
pair_coeff    2 3  lj/cut 0 2.0054
pair_coeff    3 4  lj/cut 0.0025 2.0054

pair_coeff    2 2 lj/cut  8.6738e-4 0.8909
pair_coeff    4 4 lj/cut  8.6738e-4 0.8909
pair_coeff    2 4 lj/cut  0 0.8909

pair_coeff    1   3 hbond/dreiding/lj 2 i 0.412 2.75 4 3.3 3.5 150
pair_coeff    1   3 hbond/dreiding/lj 4 j 0.412 2.75 4 3.3 3.5 150

region r1 block INF INF INF INF INF 0.3 units box
region rt block INF INF INF INF 0.3 INF units box

group group2 region r1
group group1 region rt

variable fg1x  equal fcm(group1,x)

compute   hb all pair hbond/dreiding/lj
variable  nhb equal c_hb[1]
variable  ehb equal c_hb[2]

compute gg2 group1 group/group group2 

timestep        0.001

thermo_style custom v_fg1x c_gg2[1] c_gg2 c_hb[2] c_hb[1] #c_gg2 #c_gg3

thermo          1

#rerun     coh.dump  dump x y z vx vy vz ix iy iz box no

run   1