LAMMPS模拟SiO2沉积的in和data文件

以下是LAMMPS模拟SiO2沉积的in和data文件示例：

***data文件***

LAMMPS data file. CGCMM style. atom_style atomic

10000 atoms 1 atom types

0.0 10.0 xlo xhi

0.0 10.0 ylo yhi

-10.0 10.0 zlo zhi

Masses

1 28.0855 # Si

2 15.9994 # O

Atoms

1 1 0.000 0.000 0.000

2 1 0.000 0.000 0.220

3 1 0.000 0.000 0.440

4 1 0.000 0.000 0.660

5 1 0.000 0.000 0.880

6 1 0.000 0.000 1.100

7 1 0.000 0.000 1.320

8 1 0.000 0.000 1.540

9 1 0.000 0.000 1.760

10 1 0.000 0.000 1.980

...

9991 2 5.000 5.000 8.860

9992 2 5.000 5.000 9.080

9993 2 5.000 5.000 9.300

9994 2 5.000 5.000 9.520

9995 2 5.000 5.000 9.740

9996 2 5.000 5.000 9.960

9997 2 5.000 5.000 10.180

9998 2 5.000 5.000 10.400

9999 2 5.000 5.000 10.620

10000 2 5.000 5.000 10.840

Bonds

Angles

Dihedrals

Impropers

***in文件***

# SiO2 deposition simulation

units metal

dimension 3

boundary p p p

atom_style atomic

read_data data.sio2

neighbor 2 bin

neigh_modify every 1 delay 0 check yes

pair_style lj/cut/coul/long 10.0

pair_coeff 1 1 0.0 0.0 0.0

pair_coeff 1 2 1.0 1.0 10.0

pair_coeff 2 2 1.0 1.0 10.0

timestep 0.001

thermo 1000

thermo_style custom step pe ke etotal temp press

fix 1 all npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0

fix 2 all langevin 300.0 300.0 10.0 48279

dump 1 all custom 1000 dump.sio2.*.lammpstrj id type x y z

run 100000