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
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
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: