How to build a cubic box

Dear LAMMPS users,


Currently I’m working on a simulation and My initial simulation box is triclinic. However, I have to make a cubic one for some mechanical simulation. So, any help on how to make a cubic simulation box fast and easy ?!

Thanks in advance,


It's not clear what you are asking for.

1) If you have started a simulation that is currently using triclinic
boundaries, and you want to use rectangular boundary conditions, then
you will have to deform your simulation. In that case, read the
following documentation:

2) If you are trying to build a system from scratch using cubical or
rectangular boundary conditions, read on.

I'm assuming you are using "read_data" to read a data file containing
the shape of the simulations boundary box. In that case, read the
documentation for "read_data"
(specifically, scroll down to the the section named "Format of the
header of a data file")

Here's an example from the top of a "data" file

     91956 atoms
    113911 bonds
    157283 angles
    215912 dihedrals
    175273 impropers
     139 atom types
     180 bond types
     259 angle types
     481 dihedral types
      33 improper types

  -1114.56616515 1199.16204377 xlo xhi
  -1268.33024819 1343.74509338 ylo yhi
  -1188.7937261 1174.97203135 zlo zhi

A few obligatory moltemplate examples with rectangular boundary conditions:
No email from me is complete without promoting moltemplate in some fashion
Many other useful LAMMPS data file builders are listed at: