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[lammps]对海水溶液施加电场，盐离子却反向移动。
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在z方向对海水溶液施加电场，钠离子移动方向应该与电场方向一致，但模拟结果却相反，请大佬们帮忙看看！ 这张图片是模型图 链接: https://pan.baidu.com/s/1gtL4sLrSkSiHwOlRkpigjg?pwd=sizd 提取码: sizd 复制这段内容后打开百度网盘手机App，操作更方便哦 以下是in文件内容 # Initialization units metal boundary p p p atom_style full dimension 3 # Read the coordinates of all atoms read_data all3.dat # Set the mass of atoms mass 1 15.9994 #O mass 2 1.008 #H mass 3 22.9898 #Na mass 4 35.453 #Cl mass 5 12.011 #wall-L mass 6 12.011 #wall-R # Define the regions and groups group O type 1 group H type 2 group Na type 3 group CL type 4 group wall-L type 5 group wall-R type 6 group wall union wall-L wall-R group water type 1 2 group saltwater type 1 2 3 4 # Force fields pair_style hybrid airebo 3.0 lj/cut 1 lj/cut/coul/long 12 10 lj/cut/tip4p/long 1 2 1 1 0.125 12 10 pair_coeff * * airebo CH.airebo NULL NULL NULL NULL C C pair_coeff 1 1 lj/cut/tip4p/long 0.00705733 3.16435 #O-O pair_coeff 1 2 lj/cut/tip4p/long 0.0 0.0 #O-H pair_coeff 1 3 lj/cut/coul/long 0.00630838 2.757175 #O-Na pair_coeff 1 4 lj/cut/coul/long 0.00553638 3.782175 #O-CL pair_coeff 1 5 lj/cut/coul/long 0.00513015 3.282175 #O-C pair_coeff 1 6 lj/cut/coul/long 0.00513015 3.282175 #O-C pair_coeff 2 2 lj/cut/tip4p/long 0.0 0.0 #H-H pair_coeff 2 3 lj/cut/coul/long 0.0 0.0 #H-Na pair_coeff 2 4 lj/cut/coul/long 0.0 0.0 #H-CL pair_coeff 2 5 lj/cut/coul/long 0.0 0.0 #H-C pair_coeff 2 6 lj/cut/coul/long 0.0 0.0 #H-C pair_coeff 3 3 lj/cut/coul/long 0.00563892 2.35 #Na-Na pair_coeff 3 4 lj/cut/coul/long 0.00494884 3.375 #Na-CL pair_coeff 3 5 lj/cut/coul/long 0.00458572 2.875 #Na-C pair_coeff 3 6 lj/cut/coul/long 0.00458572 2.875 #Na-C pair_coeff 4 4 lj/cut/coul/long 0.00434321 4.4 #CL-CL pair_coeff 4 5 lj/cut/coul/long 0.00402453 3.900 #CL-C pair_coeff 4 6 lj/cut/coul/long 0.00402453 3.900 #CL-C pair_coeff 5 6 lj/cut 0.0 0.0 bond_style harmonic bond_coeff 1 19.51335 0.9572 angle_style harmonic angle_coeff 1 2.384965 104.52 kspace_style pppm/tip4p 1.0e-4 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes # Set the MD time step timestep 0.002 #2ps thermo 1000 thermo_style custom step pe dump 1 all atom 1000 mol.lammpstrj dump_modify 1 format line "%7d %3d %10.5f %10.5f %10.5f" # Create the initial velocity of atoms fix 1 wall setforce 0.0 0.0 0.0 velocity wall set 0.0 0.0 0.0 units box fix 2 water shake 1.0e-4 20 0 b 1 a 1 velocity saltwater create 300 123456 units box fix 4 wall nve fix 5 saltwater nvt temp 300 300 0.1 drag 0.5 run 1000 fix 6 saltwater efield 0 0 1 dump 2 all atom 1000 mol2.lammpstrj dump_modify 2 format line "%7d %3d %10.5f %10.5f %10.5f" run 200000 write_data 1.dat |
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