_vcmy+v_vcmz*v_vcmz#计算温度、压力、能量等computecTalltempcomputecPallpressurethermo_tempcomputecPeallpecomputecKeallkevariablevEequalc_cKe+c_cPe#设置分区坐标点,沿z方向热传导,只计算z方向关键坐标点variableLzequalzhi-zlovariabledeltaequal4variabledzequal${Lz}/60variablezlo_Thiequal-${Lz}/4.-${d...
group water union oxy hyd pair_coeff 1 1 0.210701615058703 3.1668 pair_coeff 2 2 0.0 0.0 kspace_style pppm/tip4p 1e-4 # Electrostatics dielectric 1.0 pair_modify tail yes # long-range correction for truncated Lennard-Jones interactions fix 5 all shake 1e-12 200000 0 b 1 a 1 # Make m...
pair_modify tail yes mix arithmetic box tilt large read_data data.stero ### Pair Coefficients ### pair_coeff 1 1 0.015200 2.846421 # H_ H_ pair_coeff 1 2 0.038020 3.159706 # H_ C_3 pair_coeff 1 3 0.038020 3.159706 # H_ C_2 pair_coeff 1 4 0.038140 2.939788 # H_ O_2 pair_co...
pair_coeff 1 1 0.09344 4.00904 pair_coeff 1 2 0.14546 4.00904 pair_coeff 2 2 0.22644 4.00904 pair_modify tail yes ### ### #Equilibration Stage 1 (Energy minimation) variable E equal pe variable N equal atoms reset_timestep 0 timestep 1 run_style verlet min_style sd minimize 1.0e-5 ...
pair_modify mix arithmetic tail yes bong_style harmonic #键类型弹簧势 angle_style harmon...
pair_modify mix arithmetic tail yes bong_style harmonic #键类型弹簧势 angle_style harmon...
pair_modify mix arithmetic tail yes kspace_style ewald 0.0001 bond_style harmonic angle_style harmonic # box, start molecules on simple cubic lattice lattice sc 3.2 region box block 0 10 0 10 0 10 create_box 2 box & bond/types 1 & ...
pair_modifymixarithmetictailyes special_bondslj/coul0.00.00.5angleyes #读取data文件和力场参数文件 read_datadata.lammps includePARM.lammps #分组 groupwattype12 groupCartype3 #固定水分子键角 fixmyshkwatshake1.0e-42000b1a1 fixmynveallnve #对水进行控温,温度计算去除流动方向的速度影响 ...
pair_style hybrid eam lj/class2/coul/long${cutoff}${charge_cutoff}#9.5bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 pair_modify mix sixthpower tail yes special_bonds lj/coul001#Pair Coeffspair_coeff1111eam Al_jnp_real.eam ...
Pair-coeff: 模拟参数 Neighbor Neighbor 是定义 Neighbor skin style Skin 为 Style 可取 bin、nsq、multi Neighbor-modify: Group: Timestep: Timestep 是定义模拟的时间步长。 Timestep dt Dt 为时间步长(时间单位),默认为 1ps Reset-timestep: Fix ...