NOTE: This example requires the "Al99.eam.alloy" file.
(It was not included in this directory because if its large size.)
As of 2012-11, I was able to obtain it here:
http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
Copy it to the directory containing this README file.
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3D fractal test
Moltemplate is useful for building larger molecular structures from smaller
pieces. The purpose of this example is to show how to build large (many-level)
heirarchical objects (a Menger sponge) using moltemplate.
A Menger sponge is a fractal composed of subunits that resemble a Rubik's-cubes
with a hollow interior:
___
###|
# #|
###'
|
\|/
V
_________
/ /|
######### |
# ## ## # |
######### |
### ### |
# # # # |
### ### |
######### |
# ## ## #/
#########
In this example, we will build a periodic lattice of Menger sponges.
The smallest cube subunits consist of 4 atoms of Aluminum
(arranged in a cubic FCC unit-cell for bulk Aluminum).
This was an arbitrary choice. The resulting construct is not stable.
--- To build the system ---
Carry out the instructions in README_setup.sh,
to generate the LAMMPS DATA file and input scripts you need:
system.data, system.in.init, system.in.settings.
(The run.in script contains references to these files.)
--- To run LAMMPS, try a command like: ---
lmp_mpi -i run.in
or (if you have mpi installed)
mpirun -np 4 lmp_mpi -i run.in
This will create an ordinary LAMMPS dump file you can visualize with VMD
traj.lammpstrj (See README_visualize.txt)
