[lammps-users] Combine two boxes

LAMMPS LAMMPS Mailing List Mirror
1

Hi there

Is there any way to combine / unite or join two boxes in different datafiles together. Example: I have a box containing methane and another box containing ethane. They were both different MD simulations. Now I want to join them and then run MD on the total system (effectively mix them).

I am new to LAMMPS so this may be covered in the manual already, in which case I would appreciate it if you mention the page number or section.

Thanks
Ketan

2

LAMMPS has no commands to do this automatically. You can
always edit the 2 files and past them together by hand. Or
if you know Python, you can use the Pizza.py toolkit and
read 2 data files and extract sections, join them together, and
write back out a new data file.

Steve