标题: reaxff力场来模拟聚酰亚胺的热裂解，弛豫过程控温失败，体系不平衡 [打印本页] 作者Author: wangqian123 时间: 2023-4-21 22:38 标题: reaxff力场来模拟聚酰亚胺的热裂解，弛豫过程控温失败，体系不平衡 我想利用reaxff力场来模拟聚酰亚胺的热裂解情况，但温度设置在300k的情况下也发生裂解，300k为常温，应该不会发生裂解，看运行日志发现，在弛豫过程中，温度一下子从我设置的5k跳到5000kin 文件部分为
timestep 0.1
velocity all create 5.0 321456 rot yes dist gaussian
thermo 100
thermo_style custom step temp pe ke etotal
dump 1 all atom 100 mini.lammpstrij
fix 1 all nve
unfix 1
undump 1
reset_timestep 0
fix 1 all nvt temp 100 100 100.0
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix 4 all reax/c/species 1 100 100 species.out element C H O N
run 10000
unfix 1
unfix 2
reset_timestep 0
fix 1 all nve
fix 3 all temp/berendsen 300 300 100.0
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix 4 all reax/c/species 1 100 100 species.out element C H O N
thermo 100
thermo_style custom step temp pe ke etotal3
timestep 0.1
dump 1 all custom 100 PE.xyz type x y z #每次输出升高1K
run 150000