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