atom_style full
units real
dimension 3
boundary p p p

bond_style harmonic
angle_style harmonic
dihedral_style opls

read_data system.data

displace_atoms all move 2 2 2
replicate 2 2 2 

pair_style      lj/cut/coul/long 12.0 12.0
pair_modify     mix geometric tail yes
special_bonds   lj/coul 0.0 0.0 0.5
kspace_style    pppm 1.0e-5


neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes


pair_coeff      1     1       0.066000   3.500000
pair_coeff      2     2      0.0262906   2.500000
pair_coeff      3     3       0.066000   3.500000
pair_coeff      4     4      0.030000   2.500000

pair_coeff      5     5       0.066000   3.500000
pair_coeff      6     6       0.066000   3.500000
pair_coeff      7     7       0.030000   2.500000
pair_coeff      8     8       0.066000   3.500000

bond_coeff      1               340.0000    1.090000
bond_coeff      2               268.0000    1.530000

bond_coeff      3               340.0000    1.090000
bond_coeff      4               268.0000    1.530000

angle_coeff     1               37.5000  110.700000
angle_coeff     2               58.3501  112.700000
angle_coeff     3               33.0000  107.800000

angle_coeff     4               37.5000  110.700000
angle_coeff     5               58.3501  112.700000
angle_coeff     6               33.0000  107.800000

dihedral_coeff  1           0.000000   0.000000    0.299952    0.000000
dihedral_coeff  2          0.6446926386 -0.2143420172 0.1782194073 0.0

dihedral_coeff  3          -0.000239    0.000000    0.299952    0.000000
dihedral_coeff  4           1.299952   -0.049952    0.200048    0.000000

variable Temp equal 300.0       # Temperature in K
variable Press equal 29.607       # Pressure in atm.


#------------------------------------------------------最小化------------------------------



run_style respa 3 2 2 bond 1 angle 1 dihedral 2 pair 3 kspace 3

thermo_style   custom step temp density press vol ke pe etotal
thermo         100

min_style sd

minimize 1.0e-5 1.0e-7 100000 400000

write_data   system_after_eq1_min.data

#--------------------------------------------------------------弛豫---------------------------------


velocity all create ${Temp} 31122 mom yes rot yes dist gaussian


fix fxnpt0 all npt temp ${Temp} 650.0 10.0 iso ${Press} 100 100.0


#---------------------------------------------------------------------------------------------

timestep 1.0
run 10000

unfix fxnpt0