Dear LAMMPS users,
Hi,
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,
Ali
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:
http://lammps.sandia.gov/doc/fix_deform.html
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"
http://lammps.sandia.gov/doc/read_data.html
(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:
http://moltemplate.org/visual_examples.html#translocation
http://moltemplate.org/visual_examples.html#nanotube+water
http://moltemplate.org/visual_examples.html#3bodyWater+hydrocarbons
http://moltemplate.org/visual_examples.html#2bead_heteropolymer
No email from me is complete without promoting moltemplate in some fashion
Many other useful LAMMPS data file builders are listed at:
http://lammps.sandia.gov/prepost.html
Andrew