O（S）mass

[dapang201]

Hello, may I ask why the data file I generated contains 0 (S) and its mass is 0.4? And how I can genrate C-S-H model without O(S).

[jlopez141]

The standard .data files are prepared to use with the Erica force field (see https://doi.org/10.1016/j.cemconres.2022.106712), which use a core-shell potential for oxygen. In that potential 0.4 g/mol correspond to the shell oxygen O(S).

If you only want the structures (without core-shell for oxygen and no distinction of different hydrogen types) you can do several things. In the input file named "parameters.py":

• Set 'write_lammps = True'. It will write a generic .data file for LAMMPS.
• Set 'write_lammps_erica = False'. It will not generate the output with the core-shell oxygens.
• Set 'write_vasp = True'. You will get a .vasp file with the structure.

[dapang201]

Thank you for your help. However, Although I modified according your command, the generated oxygen still appears 0.4.

[jlopez141]

There should be other data files in the "output" folder with the information you want. Its name ends with "reaxff.data". Even though it says reaxff, it is the standard data file for lammps without core-shell.

By the way, keep in mind that running the code several times does not remove the files generated in previous runs. It overwrites them it a file with the same name already exists. In your case, the data files you have might come from a previous execution of the code with "write_lammps_erica=True".

[dapang201]

I am truly grateful for your help. If I use this code latter in my paper, I will cite your paper.