pair_modify mix geometric # TIP3P水分子参数 # O-O: ε=0.1521 kcal/mol, σ=3.1589Å pair_coeff 1 1 0.1521 3.1589 # O-H: 禁用LJ作用 pair_coeff 1 2 0.0 0.0 # H-H: 禁用LJ作用 pair_coeff 2 2 0.0 0.0 # OPLS-AA甲烷参数 # C-C: ε=0.0661 kcal/mol, σ=3.50Å pair_coeff 3 ...
pair_modify mix geometric # TIP3P水分子参数 # O-O: ε=0.1521 kcal/mol, σ=3.1589Å pair_coeff 1 1 0.1521 3.1589 # O-H: 禁用LJ作用 pair_coeff 1 2 0.0 0.0 # H-H: 禁用LJ作用 pair_coeff 2 2 0.0 0.0 # OPLS-AA甲烷参数 # C-C: ε=0.0661 kcal/mol, σ=3.50Å pair_coeff 3 ...
pair_modify mix geometric pair_coeff * * tersoff SiC.tersoff NULL NULL NULL C pair_coeff 1 * lj/class2/coul/long 0.0200000000 2.9950000000 pair_coeff 2 * lj/class2/coul/long 0.0540000000 4.0100000000 pair_coeff 3 * lj/class2/coul/long 0.0540000000 4.0100000000 ...
neigh_modify every 1 delay 0 check yes #读取模型 read_data co2.data group CO2 type 1 2 #势函数类型设置 pair_style lj/cut/coul/cut 12.0 bond_style harmonic angle_style harmonic pair_modify mix geometric #参数设置 pair_coeff 1 1 0.0537 2.80 pair_coeff 2 2 0.1570 3.05 bond_coeff 1 1000...
命令pair_modify mix geometric pair_modify mix arithmetic 注意:lammps中LJ用的参数是ε和σ,因此混合规则应该用算数平均。 5、LJ势函数的两种形式以及非标准形式向标准形式推导 LJ12-6有两种表达方式,其实是一样的,具体可参考下图,lammps中的LJ12-6是红框中的形式,有时候我们要用到吸引项加Beta的LJ,需要转为...
pair_style hybrid eam lj/cut 2.5 pair_modify mix geometric pair_coeff 2*3 2*3 eam Al_jnp.eam pair_coeff 1 1 lj/cut 0.2700 1.9120 pair_coeff 4 4 lj/cut 0.3795 0.5336 pair_coeff 1 4 lj/cut 0.3248 1.0101 pair_coeff 2*3 4 lj/cut 2.3418 1.1763 pair_coeff 1 2*3 lj/cut ...
pair_coeff 1 2 0.2 1.0882 2.5 #pair_modify shift yes mix geometric neighbor 0.3 bin nei...
#定义原子间相互作用势 pair_style lj/cut/coul/cut 15.0 pair_modify mix geometric tail yes n...
pair 230 pairwise and manybody potentials bond/angle/dihedral bond/angle/dihedral/improper 15/20/15/10 molecular interactions fix 225 operations while timestepping compute 140 diagnostic calculations region 8 geometric regions dump 25 output of simulation snapshots kspace 15 long-range Coulombic (dispersi...
pair_modify mix geometric tail yes # OPLS considers 1-4 interactions with 50%.special_bonds lj/...