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The files in this directory are a user-contributed package for LAMMPS.
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This package contains a implementation for LAMMPS of the ReaxFF force
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field. ReaxFF uses distance-dependent bond-order functions to
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represent the contributions of chemical bonding to the potential
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energy. It was originally developed by Adri van Duin and the Goddard
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group at CalTech.
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The person who created this package is Hasan Metin Aktulga, hmaktulga
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at lbl.gov, while at Purdue University. Contact him directly,
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or Aidan Thompson (Sandia) at athomps at sandia.gov, if you have
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questions.
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The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
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C, should give identical or very similar results to pair_style reax,
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which is a ReaxFF implementation on top of a Fortran library, a
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version of which library was originally authored by Adri van Duin.
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The reax/c version should be somewhat faster and more scalable,
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particularly with respect to the charge equilibration calculation. It
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should also be easier to build and use since there are no complicating
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issues with Fortran memory allocation or linking to a Fortran library.
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For technical details about this implemention of ReaxFF, see
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this paper:
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Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
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and Algorithmic Techniques, H. M. Aktulga, J. C. Fogarty,
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S. A. Pandit, A. Y. Grama, Parallel Computing, to appear (2011).
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S. A. Pandit, A. Y. Grama, Parallel Computing, in press (2011).
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See the doc page for the pair_style reax/c command for details
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of how to use it in LAMMPS.
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The person who created this package is Hasan Metin Aktulga (hmaktulga
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at lbl.gov), while at Purdue University. Contact him directly, or
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Aidan Thompson at Sandia (athomps at sandia.gov), if you have
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questions.
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--------------------------------------
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Note that the files with names starting with "reaxc" in this package
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are from PuReMD, the Purdue ReaxFF Molecular Dynamics Program. Its
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copyright info and authorship info are listed below.
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PACKAGE DESCRIPTION:
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Contains a implementation for LAMMPS of the ReaxFF force field.
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ReaxFF uses distance-dependent bond-order functions to represent the
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contributions of chemical bonding to the potential energy. It was
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originally developed by Adri van Duin and the Goddard group at
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CalTech.
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The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
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C, should give identical or very similar results to pair_style reax,
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which is a ReaxFF implementation on top of a Fortran library, a
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version of which was originally authored by Adri van Duin.
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The reax/c version should be somewhat faster and more scalable,
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particularly with respect to the charge equilibration calculation. It
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should also be easier to build and use since there are no complicating
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issues due to linking to a Fortran library.
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OTHERS FILES INCLUDED:
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User examples for pair_style reax/c are in examples/reax.
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Thanks to Steve Plimpton and Aidan Thompson for their input on the
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LAMMPS architecture and for their help in understanding and
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customizing some of the required LAMMPS interfaces.
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--------------------------------------
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Note that files in the package with names starting with "reaxc" are
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from PuReMD, the Purdue ReaxFF Molecular Dynamics Program. Its
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copyright info and authorship info are listed below.
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The reaxc files in this directory have the following header:
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