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反应势reax模拟氢气燃烧units real atom_style charge read_data H2_O2.data pair_style reax/c lmp_control pair_coeff * * ffield.reax.cho H O fix q all qeq/reax 1 0.0 10.0 1e-6 param.qeq neighbor 2 bin neigh_modify every 10 delay 0 check no timestep 0.25 dump 1 all atom 100 mini.xyz minimize 1e-8 1e-8 10000 10000 undump 1 reset_timestep 0 velocity all create 1000 9898 fix 2 all reax/c/species 1 100 100 species.out element H O dump 1 all atom 1000 nvt.xyz fix 1 all nvt temp 1000 1000 25 run 10000 |