写一个水润湿基底的lammps 的in文件
时间: 2024-02-24 20:57:38 浏览: 131
lammps裂纹模拟in文件
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以下是一个简单的水润湿基底的LAMMPS in文件:
```
# LAMMPS input script for water on wet surface
# Initialize simulation box
units real
dimension 3
boundary p p p
atom_style full
# Define atom types
lattice fcc 4.05
region box block 0 20 0 20 0 20
create_box 1 box
create_atoms 1 box
mass 1 18.01528
# Define surface
lattice fcc 4.05 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region lower block 0 20 0 20 0 5
create_atoms 2 region lower
mass 2 28.0855
# Define water molecules
read_data water.data
group water type 1
set group water charge 0.0
# Define interaction potentials
pair_style lj/cut/coul/long 10.0
pair_coeff 1 1 0.1553 3.166
pair_coeff 1 2 0.0 0.0
pair_coeff 2 2 0.0 0.0
bond_style harmonic
bond_coeff 1 450.0 0.9572
angle_style harmonic
angle_coeff 1 55.0 104.52
kspace_style pppm 1.0e-4
special_bonds lj/coul 0.0 0.0 1.0
# Define integrator
timestep 1.0
thermo 100
velocity all create 300.0 87287 dist gaussian
fix 1 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
run 1000
```
注意,这只是一个示例,具体的in文件需要根据模拟系统和相关的力场参数进行调整。
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