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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5642 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-02-15 18:42:22 +00:00
parent a9b81fa239
commit 04d7392280
4 changed files with 20 additions and 2 deletions
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7
doc/pair_reax.html
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@ -150,6 +150,10 @@ performed. This can be used when a ReaxFF potential is used as part
of the <I>hybrid</I> pair style. The NULL values are placeholders for atom of the <I>hybrid</I> pair style. The NULL values are placeholders for atom
types that will be used with other potentials. types that will be used with other potentials.
</P> </P>
<P>IMPORTANT NOTE: Currently the reax pair style cannot be used as part
of the <I>hybrid</I> pair style. Some additional changes still need to be
made to enable this.
</P>
<P>As an example, say your LAMMPS simulation has 4 atom types and the <P>As an example, say your LAMMPS simulation has 4 atom types and the
elements are ordered as C, H, O, N in the <I>ffield</I> file. If you want elements are ordered as C, H, O, N in the <I>ffield</I> file. If you want
the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be
@ -188,7 +192,8 @@ appropriate units if your simulation doesn't use "real" units.
</P> </P>
<P><B>Default:</B> <P><B>Default:</B>
</P> </P>
<P>The keyword defaults are <I>hbcut</I> = 6, <I>hbnewflag</I> = 1, <I>tripflag</I> = 1, <I>precision</I> = 1.0e-6 <P>The keyword defaults are <I>hbcut</I> = 6, <I>hbnewflag</I> = 1, <I>tripflag</I> = 1,
<I>precision</I> = 1.0e-6.
</P> </P>
<HR> <HR>

7
doc/pair_reax.txt
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@ -147,6 +147,10 @@ performed. This can be used when a ReaxFF potential is used as part
of the {hybrid} pair style. The NULL values are placeholders for atom of the {hybrid} pair style. The NULL values are placeholders for atom
types that will be used with other potentials. types that will be used with other potentials.
IMPORTANT NOTE: Currently the reax pair style cannot be used as part
of the {hybrid} pair style. Some additional changes still need to be
made to enable this.
As an example, say your LAMMPS simulation has 4 atom types and the As an example, say your LAMMPS simulation has 4 atom types and the
elements are ordered as C, H, O, N in the {ffield} file. If you want elements are ordered as C, H, O, N in the {ffield} file. If you want
the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be
@ -185,7 +189,8 @@ appropriate units if your simulation doesn't use "real" units.
[Default:] [Default:]
The keyword defaults are {hbcut} = 6, {hbnewflag} = 1, {tripflag} = 1, {precision} = 1.0e-6 The keyword defaults are {hbcut} = 6, {hbnewflag} = 1, {tripflag} = 1,
{precision} = 1.0e-6.
:line :line

4
doc/pair_reax_c.html
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@ -148,6 +148,10 @@ performed. This can be used when the <I>reax/c</I> style is used as part
of the <I>hybrid</I> pair style. The NULL values are placeholders for atom of the <I>hybrid</I> pair style. The NULL values are placeholders for atom
types that will be used with other potentials. types that will be used with other potentials.
</P> </P>
<P>IMPORTANT NOTE: Currently the reax/c pair style cannot be used as part
of the <I>hybrid</I> pair style. Some additional work still need to be
done to enable this.
</P>
<P>As an example, say your LAMMPS simulation has 4 atom types and the <P>As an example, say your LAMMPS simulation has 4 atom types and the
elements are ordered as C, H, O, N in the <I>ffield</I> file. If you want elements are ordered as C, H, O, N in the <I>ffield</I> file. If you want
the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be

4
doc/pair_reax_c.txt
View File

@ -144,6 +144,10 @@ performed. This can be used when the {reax/c} style is used as part
of the {hybrid} pair style. The NULL values are placeholders for atom of the {hybrid} pair style. The NULL values are placeholders for atom
types that will be used with other potentials. types that will be used with other potentials.
IMPORTANT NOTE: Currently the reax/c pair style cannot be used as part
of the {hybrid} pair style. Some additional work still need to be
done to enable this.
As an example, say your LAMMPS simulation has 4 atom types and the As an example, say your LAMMPS simulation has 4 atom types and the
elements are ordered as C, H, O, N in the {ffield} file. If you want elements are ordered as C, H, O, N in the {ffield} file. If you want
the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be