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  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/README.sh
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# This example shows an alternative way to setup the
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# aluminum crystal loading simulation described here:
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# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
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# by Mark Tschopp and Nathan R. Rhodes
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# For additional backgroumd information, please consult that web page.
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#
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# In this example, I use moltemplate to build a "DATA" file for this system.
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# (I can't think of a compelling reason to do this for simple simulations like
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# this. But this approach might be useful if you want to artificially create 
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# unusual structures out of aluminum crystals, or mix them with other molecules.
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# I created this example in response to a user request.)
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#
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# Use these commands to generate the LAMMPS input script and data file:
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moltemplate.sh system.lt
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# This will generate system.data, system.in.init, system.in.settings.
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# In addition to will need to download "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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