以下是in文件
# ----------------- Init Section -----------------
dimension 3
boundary p p f
units real
atom_style full
bond_style harmonic
angle_style harmonic
pair_style lj/charmm/coul/long 9.0 10.0 10.0
kspace_style pppm 0.0001
kspace_modify slab 3.0
# ----------------- Atom Definition Section -----------------
read_data "system.data"
# ----------------- Settings Section -----------------
#type 1=upwall type 2=downwall type 3=O type 4=H type 5=Na type 6=Cl
pair_coeff 1 1 0.0 0.0
pair_coeff 1 2 0.0 0.0
pair_coeff 1 3 0.077824803 3.05
pair_coeff 1 4 0.0 0.0
pair_coeff 1 5 0.117273314 2.55
pair_coeff 1 6 0.022329689 3.88
pair_coeff 2 2 0.0 0.0
pair_coeff 2 3 0.077824803 3.05
pair_coeff 2 4 0.0 0.0
pair_coeff 2 5 0.117273314 2.55
pair_coeff 2 6 0.022329689 3.88
pair_coeff 3 3 0.1553 3.166
pair_coeff 3 4 0.0 0.0
pair_coeff 3 5 0.23401981 2.66
pair_coeff 3 6 0.04455907 4.00
pair_coeff 4 4 0.0 2.058
pair_coeff 4 5 0.0 2.058
pair_coeff 4 6 0.0 2.058
pair_coeff 5 5 0.3526418 2.16
pair_coeff 5 6 0.067145554 3.495
pair_coeff 6 6 0.0127850 4.83
bond_coeff 1 600.0 1.0
angle_coeff 1 75.0 109.47
# ----------------- group define -----------------
group water type 3 4
group upwall type 1
group downwall type 2
group na type 5
group cl type 6
group water_ion type 3 4 5 6
# ----------------- Run Section -----------------
fix 1 upwall setforce 0 0 0
fix 2 downwall setforce 0 0 0
minimize 1.0e-5 1.0e-7 1000 10000
unfix 1
unfix 2
compute myT water_ion temp
timestep 1.0
thermo 1000
thermo_style custom step temp
thermo_modify temp myT flush yes
velocity water_ion create 300 372748 temp myT rot yes dist gaussian
fix fShakeSPCE water shake 0.0001 10 0 b 1 a 1
dump mydump all custom 10000 dump.lammpstrj id type x y z
fix fxnvt water_ion nvt temp 300.0 300.0 100.0 tchain 1
run 1000000
velocity water_ion set 0.0 0.0 -0.001 sum yes units box
run 1000000
了解更多代码详情,请扫描下方二维码
PS:推荐一个巨好用的科研小程序“元素魔方”,专注【材料测试+模拟计算】科研服务,承接第一性原理、分子动力学、量子化学计算等服务,有需要的朋友可以点击文章开头小程序,了解详情哦~
如需投稿或合作
发送邮箱YlmmEditor@ylmm-tech.com
获取更多科研硬货可关注公众号
获取更多福利、经验交流可加群
声明:来源于LAMMPS全能助手