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sjplimp 2015-10-23 00:30:53 +00:00
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6
doc/Manual.txt
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@ -85,7 +85,7 @@ it gives quick access to documentation for all LAMMPS commands.
.. toctree:: .. toctree::
:maxdepth: 2 :maxdepth: 2
:numbered: :numbered: // comment
Section_intro Section_intro
Section_start Section_start
@ -105,8 +105,8 @@ it gives quick access to documentation for all LAMMPS commands.
Indices and tables Indices and tables
================== ==================
* :ref:`genindex` * :ref:`genindex` // comment
* :ref:`search` * :ref:`search` // comment
END_RST --> END_RST -->

1
potentials/README
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@ -89,6 +89,7 @@ lcbop LCBOP long-range bond-order potential
meam modified EAM (MEAM) library and individual elements/alloys meam modified EAM (MEAM) library and individual elements/alloys
meam.spline modified EAM (MEAM) spline potential meam.spline modified EAM (MEAM) spline potential
meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential
mgpt Moriarty generalized pseudopotential theory (GPT) potential
nb3b.harmonic nonbonded 3-body harmonic potential nb3b.harmonic nonbonded 3-body harmonic potential
poly polymorphic 3-body potential poly polymorphic 3-body potential
reax ReaxFF potential (see README.reax for more info) reax ReaxFF potential (see README.reax for more info)

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potentials/ffield.smtbq.Al
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@ -1,4 +1,4 @@
# # DATE: 2015-10-22 CONTRIBUTOR: Nicolas Salles, nsalles@laas.fr CITATION: N. Salles, O. Politano, E. Amzallag and R. Tetot, Comput. Mater. Sci. 111 (2016) 181-189
# SMTBQ parameter for Al-Al interaction. # SMTBQ parameter for Al-Al interaction.
# Edited by N. Salles Univ. Bourgogne and E. Maras from Aalto Univ. # Edited by N. Salles Univ. Bourgogne and E. Maras from Aalto Univ.
# year: 2014 # year: 2014

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src/USER-SMTBQ/README
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@ -1,7 +1,8 @@
This package implements the Second Moment Tight Binding - QEq (SMTB-Q) This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
potential for the description of the ionocovalent bond in oxides. potential for the description of ionocovalent bonds in oxides.
Authors: Nicolas Salles, Emile Maras, Olivier Politano, Robert Tetot Authors: Nicolas Salles, Emile Maras, Olivier Politano, Robert Tetot
at LAAS-CNRS in France.
Contact emails: lammps@u-bourgogne.fr, nsalles@laas.fr Contact emails: lammps@u-bourgogne.fr, nsalles@laas.fr