### creat minimize_model
### cu nanoparticles 
### 5% volfraction
### raduis of particle = 1 nm
### 2 particle model
### 25 摄氏度

echo screen
################################# global model settings ####################################

units            real
atom_style       full
boundary         p p p
bond_style       harmonic
angle_style      harmonic 
pair_style       lj/cut/coul/long 10.0

variable         temp index 298.15
variable         rparticle1 index 10
variable         dt index 1
variable         volfra index 0.05

variable         latticeconstant_basefluid index 4.927
variable         latticeconstant_particletype1 index 3.62 # cu
variable         massparticle1 index 63.546 # cu
variable         numofparticles index 2

variable         stepsnpt index 400000
variable         stepsnvt index 400000
variable         stepsoutput index 1000000

################################## box, molecule ##########################################

variable         sbox equal ((4/3*3.1415926*(${rparticle1}^3*${numofparticles})/${volfra}/2)^(1/3)+0.002
variable         lbox equal 2*(${sbox}-0.002)+0.002
region            box block 0 ${lbox} 0 ${sbox} 0 {sbox} units box
create_box       4 box                       &
                 bond/types 1                &
                 angle/types 1               &
                 extra/bond/per/atom 2       &
                 extra/angle/per/atom 1      &
                 extra/special/per/atom 2

molecule         h2omol spce.mol

###################################### define region ####################################

variable         particle1_x equal v_lbox/4
variable         particle1_y equal v_sbox/2
variable         particle1_z equal v_sbox/2
variable         particle2_x equal v_lbox/4*3
variable         particle2_y equal v_sbox/2
variable         particle2_z equal v_sbox/2
variable         simu_xlo equal 0.001
variable         simu_xhi equal v_lbox-0.001
variable         simu_ylo equal 0.001
variable         simu_yhi equal v_sbox-0.001
variable         simu_zlo equal 0.001
variable         simu_zhi equal v_sbox-0.001

region           particle1 sphere ${particle1_x} ${particle1_y} ${particle1_z} ${rparticle1} units box side in
region           particle2 sphere ${particle2_x} ${particle2_y} ${particle2_z} ${rparticle2} units box side in
region           basefluidall block ${simu_xlo} ${simu_xhi} ${simu_ylo} ${simu_yhi} ${simu_zlo} ${simu_zhi} units box side in

group            particle1 type 3
group            basefluid type 1 2
group            h2o type 1 2

################################## forcefield ###########################################

pair_style       lj/cut/coul/long 10.0
pair_coeff       1 1    0.1553 3.166
pair_coeff       1 2    0.0000 0.0000
pair_coeff       2 2    0.0000 0.0000
pair_coeff       3 3    9.43833652	2.34
pair_coeff       1 3    1.210691398	2.753
pair_coeff       2 3    0.0 0.0

kspace_style     pppm	1.0e-6
kspace_modify    order  6 

bond_coeff       1 1000.00 1
angle_coeff      1 3000.00 109.47

#################################### creat atoms #######################################

lattice          fcc ${latticeconstant_basefluid}
create_atoms     0 region basefluidall mol h2omol 1234 units box

lattice          fcc ${latticeconstant_particletype1}
delete_atoms     region particle1 mol yes compress yes
create_atoms     3 region particle1 units box

lattice          fcc ${latticeconstant_particletype1}
delete_atoms     region particle2 mol yes compress yes
create_atoms     3 region particle1 units box

#################################### mass ##############################################

mass             1 15.9994  #O
mass             2 1.00794  #H
mass             3 ${massparticle1}

############################### MD init settings #######################################

delete_atoms     overlap 0.3 basefluid particle1 mol yes
delete_atoms     overlap 0.3 basefluid particle2 mol yes

neighbor         2.0 bin
neigh_modify     every 1 delay 0 check yes

velocity	     all create ${temp} 55555 loop local dist gaussian units box 
write_data       init.data

############################ energy optimization #######################################

timestep         ${dt}
minimize         1.0e-12 1.0e-12 10000 10000
reset_timestep   0
write_data       minimize.data