bond information for data file

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1

Hi.

Yes, I attached the H on O in Materials Studio.
I can generate the data file by hand(write small code) for the SiO2 surface from the XYZ format configuration. No need describe the bond connection in the data file,since Si and O are fixed. But for Si-O-H, there has bond connection for O-H. So I need find the two IDs then build bond ID. I wonder whether it has any lammps package to solve this problem.

Thank you

LIYI

王冬博 <bo.wang94@…1193…> 于2019年5月9日周四 下午5:31写道：

2

Hi

If you generate initial configurations with Material Studio then you can export them as *car & *mdf files and use the msi2lmp tool to convert them to LAMMPS data files.
Despite its drawbacks, this tool can be helpful in your case

Regards
Evangelos

Στις Πέμ, 9 Μαΐ 2019 στις 10:50 π.μ., ο/η liyi bai <liyibai2011@…24…> έγραψε: