pair_style lj/cut/coul/cut 10.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.8333 bond_style harmonic angle_style harmonic dihedral_style fourier # --- Atom Definition Section --- read_data "system.data" # --- Settings Section --- # -- Non-bonded interactions...
units real neighbor 3.0 binneigh_modifyevery 1 delay 0 check yes bond_style harmonic angle_style harmonic pair_style lj/cut/tip4p/long 1 2 1 1 0.15 11.0 11.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm/tip4p 0.0001 kspace_modify slab 3.0 # --- Atom D...
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...
pair_modify mix arithmetic #CLAYFF力场中的参数组合形式 pair_modify shift yes bond_style harmonic angle_style harmonic kspace_style ewald 1.0e-6 read_data P0.0001GPaeq-zlength.data #MS导出的data文件 set type 1 charge 1.50133929 #ao 由1.575改为1.49507186 set type 2 charge 2.03265323 #st 由2.1...
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_modify mix arithmetic tail yes bong_style harmonic #键类型弹簧势 angle_style harmon...
pair_style lj/cut 10.0 pair_modify mix arithmetic read_data data.final_0.3 replicate 1 1 1 group A_C type 3 group CH4 type 1 2 timestep 0.5 neighbor 2.0 bin neigh_modify delay 5 every 1 check yes velocity CH4 create 300.0 4928459 fix freeze A_C setforce 0.0 0.0 0.0 minimize 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_coeff 1 1 lj/cut 0.10492547 1.7155 pair_modify mix arithmetic kspace_style none group CA type 1 fix 1 CA setforce 0.0 0.0 0.0 thermo 200 thermo_style custom step temp pe etotal press vol ke enthalpy evdwl epair ebond eangle edihed ...
手册里有提到有种情况下，lammps会没有错误信息输出就停止计算，还有就是reax不支持pair_modify mix。