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71
doc/pair_airebo.html
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@ -11,13 +11,16 @@
<H3>pair_style airebo command
</H3>
<H3>pair_style rebo command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style airebo cutoff LJ_flag TORSION_flag
<PRE>pair_style style cutoff LJ_flag TORSION_flag
</PRE>
<UL><LI>cutoff = LJ cutoff (sigma scale factor)
<LI>LJ_flag = 0/1 to turn off/on the LJ term in AIREBO (optional)
<LI>TORSION_flag = 0/1 to turn off/on the torsion term in AIREBO (optional)
<UL><LI>style = <I>airebo</I> or <I>rebo</I>
<LI>cutoff = LJ cutoff (sigma scale factor)
<LI>LJ_flag = 0/1 to turn off/on the LJ term (AIREBO only, optional)
<LI>TORSION_flag = 0/1 to turn off/on the torsion term (AIREBO only, optional)
</UL>
<P><B>Examples:</B>
</P>
@ -25,19 +28,33 @@
pair_style airebo 2.5 1 0
pair_coeff * * ../potentials/CH.airebo H C
</PRE>
<PRE>pair_style rebo 3.0
pair_coeff * * ../potentials/CH.airebo H C
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>airebo</I> pair style computes the Adaptive Intermolecular Reactive
Empirical Bond Order (AIREBO) Potential of <A HREF = "#Stuart">(Stuart)</A> for a
system of carbon and/or hydrogen atoms. The potential
consists of three terms:
system of carbon and/or hydrogen atoms. Note that this is the initial
formulation of AIREBO from 2000, not the later formulation. The
<I>rebo</I> pair style computes the Reactive Empirical Bond Order (REBO)
Potential of <A HREF = "#Brenner">(Brenner)</A>. Note that this is the so-called
2nd generation REBO from 2002, not the original REBO from 1990. As
discussed below, 2nd generation REBO is closely related to the intial
AIREBO; it is just a subset of the potential energy terms.
</P>
<P>The AIREBO potential consists of three terms:
</P>
<CENTER><IMG SRC = "Eqs/pair_airebo.jpg">
</CENTER>
<P>By default, all three terms are included. If the two optional flag
arguments to the pair_style command are included, the LJ and torsional
terms can be turned off. Note that both or neither of the flags must
be included.
<P>By default, all three terms are included. For the <I>airebo</I> style, if
the two optional flag arguments to the pair_style command are
included, the LJ and torsional terms can be turned off. Note that
both or neither of the flags must be included. If both of the LJ an
torsional terms are turned off, it becomes the 2nd-generation REBO
potential, with a small caveat on the spline fitting procedure
mentioned below. This can be specified directly as pair_style rebo
with just a cutoff argument.
</P>
<P>The detailed formulas for this potential are given in
<A HREF = "#Stuart">(Stuart)</A>; here we provide only a brief description.
@ -71,11 +88,12 @@ would be 10.2 Angstroms.
<P>The E_TORSION term is an explicit 4-body potential that describes
various dihedral angle preferences in hydrocarbon configurations.
</P>
<P>Only a single pair_coeff command is used with the <I>airebo</I> style which
specifies an AIREBO potential file with parameters for C and H. These
are mapped to LAMMPS atom types by specifying N additional arguments
after the filename in the pair_coeff command, where N is the number of
LAMMPS atom types:
<P>Only a single pair_coeff command is used with the <I>airebo</I> or <I>rebo</I>
style which specifies an AIREBO potential file with parameters for C
and H. Note that the <I>rebo</I> style in LAMMPS uses the same
AIREBO-formatted potential file. These are mapped to LAMMPS atom
types by specifying N additional arguments after the filename in the
pair_coeff command, where N is the number of LAMMPS atom types:
</P>
<UL><LI>filename
<LI>N element names = mapping of AIREBO elements to atom types
@ -108,32 +126,33 @@ off.
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
mix, shift, table, and tail options.
</P>
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
<P>These pair styles do not write their information to <A HREF = "restart.html">binary restart
files</A>, since it is stored in potential files. Thus, you
need to re-specify the pair_style and pair_coeff commands in an input
script that reads a restart file.
</P>
<P>This pair style can only be used via the <I>pair</I> keyword of the
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
<P>These pair styles can only be used via the <I>pair</I> keyword of the
<A HREF = "run_style.html">run_style respa</A> command. They do not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<P><B>Restrictions:</B>
</P>
<P>This pair style is part of the "manybody" package. It is only enabled
if LAMMPS was built with that package (which it is by default). See
the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for more info.
<P>These pair styles are part of the "manybody" package. They are only
enabled if LAMMPS was built with that package (which it is by
default). See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for
more info.
</P>
<P>This pair potential requires the <A HREF = "newton.html">newton</A> setting to be
<P>These pair potentials require the <A HREF = "newton.html">newton</A> setting to be
"on" for pair interactions.
</P>
<P>The CH.airebo potential file provided with LAMMPS (see the potentials
directory) is parameterized for metal <A HREF = "units.html">units</A>. You can use
the AIREBO potential with any LAMMPS units, but you would need to
create your own AIREBO potential file with coefficients listed in the
appropriate units if your simulation doesn't use "metal" units.
the AIREBO or REBO potential with any LAMMPS units, but you would need
to create your own AIREBO potential file with coefficients listed in
the appropriate units if your simulation doesn't use "metal" units.
</P>
<P><B>Related commands:</B>
</P>

68
doc/pair_airebo.txt
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@ -7,14 +7,16 @@
:line
pair_style airebo command :h3
pair_style rebo command :h3
[Syntax:]
pair_style airebo cutoff LJ_flag TORSION_flag :pre
pair_style style cutoff LJ_flag TORSION_flag :pre
style = {airebo} or {rebo}
cutoff = LJ cutoff (sigma scale factor)
LJ_flag = 0/1 to turn off/on the LJ term in AIREBO (optional)
TORSION_flag = 0/1 to turn off/on the torsion term in AIREBO (optional) :ul
LJ_flag = 0/1 to turn off/on the LJ term (AIREBO only, optional)
TORSION_flag = 0/1 to turn off/on the torsion term (AIREBO only, optional) :ul
[Examples:]
@ -22,19 +24,33 @@ pair_style airebo 3.0
pair_style airebo 2.5 1 0
pair_coeff * * ../potentials/CH.airebo H C :pre
pair_style rebo 3.0
pair_coeff * * ../potentials/CH.airebo H C :pre
[Description:]
The {airebo} pair style computes the Adaptive Intermolecular Reactive
Empirical Bond Order (AIREBO) Potential of "(Stuart)"_#Stuart for a
system of carbon and/or hydrogen atoms. The potential
consists of three terms:
system of carbon and/or hydrogen atoms. Note that this is the initial
formulation of AIREBO from 2000, not the later formulation. The
{rebo} pair style computes the Reactive Empirical Bond Order (REBO)
Potential of "(Brenner)"_#Brenner. Note that this is the so-called
2nd generation REBO from 2002, not the original REBO from 1990. As
discussed below, 2nd generation REBO is closely related to the intial
AIREBO; it is just a subset of the potential energy terms.
The AIREBO potential consists of three terms:
:c,image(Eqs/pair_airebo.jpg)
By default, all three terms are included. If the two optional flag
arguments to the pair_style command are included, the LJ and torsional
terms can be turned off. Note that both or neither of the flags must
be included.
By default, all three terms are included. For the {airebo} style, if
the two optional flag arguments to the pair_style command are
included, the LJ and torsional terms can be turned off. Note that
both or neither of the flags must be included. If both of the LJ an
torsional terms are turned off, it becomes the 2nd-generation REBO
potential, with a small caveat on the spline fitting procedure
mentioned below. This can be specified directly as pair_style rebo
with just a cutoff argument.
The detailed formulas for this potential are given in
"(Stuart)"_#Stuart; here we provide only a brief description.
@ -68,11 +84,12 @@ would be 10.2 Angstroms.
The E_TORSION term is an explicit 4-body potential that describes
various dihedral angle preferences in hydrocarbon configurations.
Only a single pair_coeff command is used with the {airebo} style which
specifies an AIREBO potential file with parameters for C and H. These
are mapped to LAMMPS atom types by specifying N additional arguments
after the filename in the pair_coeff command, where N is the number of
LAMMPS atom types:
Only a single pair_coeff command is used with the {airebo} or {rebo}
style which specifies an AIREBO potential file with parameters for C
and H. Note that the {rebo} style in LAMMPS uses the same
AIREBO-formatted potential file. These are mapped to LAMMPS atom
types by specifying N additional arguments after the filename in the
pair_coeff command, where N is the number of LAMMPS atom types:
filename
N element names = mapping of AIREBO elements to atom types :ul
@ -105,32 +122,33 @@ off.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
This pair style does not support the "pair_modify"_pair_modify.html
These pair styles do not support the "pair_modify"_pair_modify.html
mix, shift, table, and tail options.
This pair style does not write its information to "binary restart
These pair styles do not write their information to "binary restart
files"_restart.html, since it is stored in potential files. Thus, you
need to re-specify the pair_style and pair_coeff commands in an input
script that reads a restart file.
This pair style can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. It does not support the
These pair styles can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. They do not support the
{inner}, {middle}, {outer} keywords.
[Restrictions:]
This pair style is part of the "manybody" package. It is only enabled
if LAMMPS was built with that package (which it is by default). See
the "Making LAMMPS"_Section_start.html#2_3 section for more info.
These pair styles are part of the "manybody" package. They are only
enabled if LAMMPS was built with that package (which it is by
default). See the "Making LAMMPS"_Section_start.html#2_3 section for
more info.
This pair potential requires the "newton"_newton.html setting to be
These pair potentials require the "newton"_newton.html setting to be
"on" for pair interactions.
The CH.airebo potential file provided with LAMMPS (see the potentials
directory) is parameterized for metal "units"_units.html. You can use
the AIREBO potential with any LAMMPS units, but you would need to
create your own AIREBO potential file with coefficients listed in the
appropriate units if your simulation doesn't use "metal" units.
the AIREBO or REBO potential with any LAMMPS units, but you would need
to create your own AIREBO potential file with coefficients listed in
the appropriate units if your simulation doesn't use "metal" units.
[Related commands:]

3
doc/pair_coeff.html
View File

@ -87,7 +87,7 @@ the pair_style command, and coefficients specified by the associated
<UL><LI><A HREF = "pair_hybrid.html">pair_style hybrid</A> - multiple styles of pairwise interactions
<LI><A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> - multiple styles of superposed pairwise interactions
</UL>
<UL><LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AI-REBO potential
<UL><LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulomb
<LI><A HREF = "pair_buck.html">pair_style buck</A> - Buckingham potential
@ -134,6 +134,7 @@ the pair_style command, and coefficients specified by the associated
<LI><A HREF = "pair_peri.html">pair_style peri/lps</A> - peridynamic LPS potential
<LI><A HREF = "pair_peri.html">pair_style peri/pmb</A> - peridynamic PMB potential
<LI><A HREF = "pair_reax.html">pair_style reax</A> - ReaxFF potential
<LI><A HREF = "pair_airebo.html">pair_style rebo</A> - 2nd-generation REBO potential of Brenner
<LI><A HREF = "pair_resquared.html">pair_style resquared</A> - Everaers RE-Squared ellipsoidal potential
<LI><A HREF = "pair_soft.html">pair_style soft</A> - Soft (cosine) potential
<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential

3
doc/pair_coeff.txt
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@ -84,7 +84,7 @@ the pair_style command, and coefficients specified by the associated
"pair_style hybrid"_pair_hybrid.html - multiple styles of pairwise interactions
"pair_style hybrid/overlay"_pair_hybrid.html - multiple styles of superposed pairwise interactions :ul
"pair_style airebo"_pair_airebo.html - AI-REBO potential
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
"pair_style born"_pair_born.html - Born-Mayer-Huggins potential
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulomb
"pair_style buck"_pair_buck.html - Buckingham potential
@ -131,6 +131,7 @@ the pair_style command, and coefficients specified by the associated
"pair_style peri/lps"_pair_peri.html - peridynamic LPS potential
"pair_style peri/pmb"_pair_peri.html - peridynamic PMB potential
"pair_style reax"_pair_reax.html - ReaxFF potential
"pair_style rebo"_pair_airebo.html - 2nd-generation REBO potential of Brenner
"pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
"pair_style soft"_pair_soft.html - Soft (cosine) potential
"pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential

3
doc/pair_style.html
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@ -89,7 +89,7 @@ the pair_style command, and coefficients specified by the associated
<LI><A HREF = "pair_hybrid.html">pair_style hybrid</A> - multiple styles of pairwise interactions
<LI><A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> - multiple styles of superposed pairwise interactions
</UL>
<UL><LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AI-REBO potential
<UL><LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulomb
<LI><A HREF = "pair_buck.html">pair_style buck</A> - Buckingham potential
@ -136,6 +136,7 @@ the pair_style command, and coefficients specified by the associated
<LI><A HREF = "pair_peri.html">pair_style peri/lps</A> - peridynamic LPS potential
<LI><A HREF = "pair_peri.html">pair_style peri/pmb</A> - peridynamic PMB potential
<LI><A HREF = "pair_reax.html">pair_style reax</A> - ReaxFF potential
<LI><A HREF = "pair_airebo.html">pair_style rebo</A> - 2nd generation REBO potential of Brenner
<LI><A HREF = "pair_resquared.html">pair_style resquared</A> - Everaers RE-Squared ellipsoidal potential
<LI><A HREF = "pair_soft.html">pair_style soft</A> - Soft (cosine) potential
<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential

3
doc/pair_style.txt
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@ -86,7 +86,7 @@ the pair_style command, and coefficients specified by the associated
"pair_style hybrid"_pair_hybrid.html - multiple styles of pairwise interactions
"pair_style hybrid/overlay"_pair_hybrid.html - multiple styles of superposed pairwise interactions :ul
"pair_style airebo"_pair_airebo.html - AI-REBO potential
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
"pair_style born"_pair_born.html - Born-Mayer-Huggins potential
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulomb
"pair_style buck"_pair_buck.html - Buckingham potential
@ -133,6 +133,7 @@ the pair_style command, and coefficients specified by the associated
"pair_style peri/lps"_pair_peri.html - peridynamic LPS potential
"pair_style peri/pmb"_pair_peri.html - peridynamic PMB potential
"pair_style reax"_pair_reax.html - ReaxFF potential
"pair_style rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner
"pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
"pair_style soft"_pair_soft.html - Soft (cosine) potential
"pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential