forked from lijiext/lammps
24 lines
1.1 KiB
Plaintext
24 lines
1.1 KiB
Plaintext
This package provides a fix latte command which is a wrapper on the
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LATTE DFTB code, so that molecular dynamics can be run with LAMMPS
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using density-functional tight-binding quantum forces calculated by
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LATTE. More information on LATTE can be found at this web site:
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https://github.com/lanl/LATTE. Its authors are Marc Cawkwell and
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Anders Niklasson and Christian Negre from Los Alamos National
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Laboratory (LANL). A brief technical description of LATTE is given
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on the fix_latte doc page.
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Using this package requires the LATTE code to first be downloaded and
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built as a library on your system. This can be done in lib/latte or
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elsewhere on your system. Details of the download and build process
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for LATTE are given in the lib/latte/README file and it can also be
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done via the make lib-latte command from the LAMMPS src directory.
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Once you have successfully built LAMMPS with this package and the
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LATTE library you can test it using an input file from the examples
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latte dir, e.g.
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lmp_serial -in lammps/examples/latte/in.latte.water
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This pair style was written in collaboration with the LATTE
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developers.
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