WebFeb 10, 2024 · fix 4 all reaxff/species 10 10 100 species_NC.out element C H N O fix 5 all reaxff/bonds 100 bonds.reaxc dump 1 all custom 100 dump.reac id type x y z dump 2 all atom 100 NC.lammpstrj run 4000000: 回复 Reply. 举报 Report. uranusshi. 2. 帖子. 0. 威望: 7. eV: 积分 9. Level 1 能力者 ... WebI am using reaxff and also using reaxc pair potential . i am doing molecular dynamics by using lammps get some output files(log.lammps,species.out,bonds.reaxc). which tool …
In lammps how to analysis the outfile bonds.reaxc ... - ResearchGate
WebMar 11, 2024 · Hi I’m doing a Reaxff simulation and using the delete option: … fix 3 all reaxff/species 10 10 100 species.out delete species.del masslimit 0 70 I need to reset the atoms ID after each elimination is done in order to have a dump file that contains the ID in order and with a sequential number of atoms, so for that, I’m using these commands: … WebJan 18, 2024 · reaxff potential information. pair_style reaxff lmp_control_lg checkqeq no pair_coeff * * ffield.reax.chosfcln F C C. fix 1 all reaxff/species 1 100 100 species.out element F C C delete CF2.del specieslist 3 C F CF2. pyrolysis at 3000K 1 atm. fix 2 all npt temp 3000 3000 10000 aniso 1.0 1.0 1000 hourly tracker template
Reaxff/species with
WebFeb 2, 2024 · Hi, I’m trying to use this delete function as the one presented in the Lammps manual (fix reaxff/species command — LAMMPS documentation): fix 1 all reaxff/species 1 100 100 species.out delete species.del masslimit 0 50 But, the version of lammps that I have only recognize the forcefield reax/c, and when I try to include the delete option: fix … Web之前的文章中提到过的和ReaxFF有关的命令我在此不在冗述。需要注意velocity命令:这个命令给体系赋予一个初始速度,不加这条命令则体系从0K开始升温到3500K。428459是种子号,改成12345也可以。 统计产物的核心命令是fix reax/c/species WebThis fix computes a global scalar which can be accessed by various output commands. The scalar is the spring energy = 0.5 * K * r^2. This fix also computes global 4-vector which can be accessed by various output commands. The first 3 quantities in the vector are xyz components of the total force added to the group of atoms by the spring. hourly trading strategy