# =====================================
# Droplet evaporation on a silver substrate(SPC/E model for water)
# =====================================



# =======================================
# gamma coefficient of the DPD thermostat
# =======================================
# variable        gamma equal 0.1  # eta ~ 0.3 mPa s, timestep = 2 fs

units           metal
boundary        p p p
#communicate     single vel yes

atom_style      full
bond_style      harmonic
angle_style     harmonic
pair_style      hybrid/overlay lj/cut/coul/long 14.0 10.0 eam rebo
kspace_style    pppm 1.0e-4
kspace_modify   order 7 

read_data	data.droplet  #1 H 2 Ag 3 Ag-fixed 4 O 5 c 

pair_coeff      * * rebo CH.airebo NULL NULL NULL NULL C 
pair_coeff      1 * lj/cut/coul/long 0.0 0.0
pair_coeff      2*3 4 lj/cut/coul/long 0.000862 3.034  #Ag-Ag K, Ag-O 10K
pair_coeff      4 4 lj/cut/coul/long 0.006734447 3.188
pair_coeff      2 2 eam Ag_u3.eam
pair_coeff      2 3 lj/cut/coul/long 0.344819 2.64
pair_coeff      3 3 eam Ag_u3.eam
pair_coeff      4 5 lj/cut/coul/long 0.004960855 3.294
pair_coeff      2*3 5 lj/cut/coul/long 0.03542 3.14


bond_coeff      1 0.0 1
angle_coeff     1 0.0 109.47

group 	        water   type 1 4
group 	        oxygen  type 4
group           wall    type 2 3 5 
group           wall2    type 2 3 
group           fixed   type 3 
group           vibra1   type 2 
group		grap    type 5 
group           vibra   type 2 5
group           fongrap type 1 2 3 4

neighbor        2.0 bin
neigh_modify    delay 1
#neigh_modify    exclude group fixed fixed

compute         Tliq water temp
compute         Tpar water temp/partial 1 1 0
compute         Twall vibra temp
compute         fong grap property/atom fx fy fz

compute         afong grap reduce ave c_fong[1] c_fong[2] c_fong[3]

variable        forcex equal -c_afong[1]

variable        forcey equal -c_afong[2]

#variable        forcez equal -c_afong[3]


fix             shakeh2o water shake 1.0e-4 200 0 b 1 a 1



fix             bottomf fixed setforce 0.0 0.0 0.0
fix             ffgra grap addforce v_forcex v_forcey 0.0


# =====================================================
# dump atom positions for visualization, e.g. using VMD
# =====================================================

dump            dumpwater water xyz 100 dump.water.xyz
dump_modify     dumpwater flush yes

thermo_style    custom step cpu c_Tliq c_Tpar c_Twall etotal press
thermo          100
thermo_modify   flush yes

timestep        0.002
velocity        water create 100.0 75723 mom yes rot yes
velocity        vibra1 create 100.0 24543 mom yes rot yes
velocity        grap create 100.0 23289 mom yes rot yes

fix             waterconstt water nvt temp 100.0 300.0 0.1
fix             wallconstt vibra nvt temp 100.0 300.0 0.1

run             10000

write_restart   restart.eq

unfix           waterconstt
unfix           wallconstt



compute         Centerm water com

fix             c1 water ave/time 100 1 100 c_Centerm[1] c_Centerm[2] c_Centerm[3] file com_water1.txt     #mode vector



fix             waterconst water nvt temp 300.0 300.0 0.1
fix             wallconst vibra nvt temp 300.0 300.0 0.1
run             1650000


write_restart   restart1.eq