LAMMPS-ReaxFF notes

1 Output file format.

That can be controlled by dump command. We can output the xyz format files like.

dump  1 all xyz 1 reax.xyz 

2 Sort atoms.

Atoms are outputted with random order by default. We can force the program sort atom by using dump_modify command.

dump_modify 1 sort true

3 Change element name.

Element names are recorded using pure number. If we want to switch to element name. Use dump_modify element command. like:

dump_modify 1 element C H O

4 Prepare LAMMPS geometry files

We need generate a PDB file using packmol or MS. Then import the PDB file into VMD, and use topotool for generating LAMMPS geo. files.

topo writelammpsdata D:/lammps_inout_filename.data charge