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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5551 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2011-01-14 16:08:31 +00:00
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commit 18b821f1d0
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24
doc/pair_reax.html
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@ -15,10 +15,10 @@
</P>
<PRE>pair_style reax hbcut hbnewflag tripflag precision
</PRE>
<UL><LI>hbcut = hydrogen-bond cutoff (distance units)
<LI>hbnewflag = use old or new hbond function style (0 or 1)
<LI>tripflag = apply stabilization to all triple bonds (0 or 1)
<LI>precision = precision for charge equilibration
<UL><LI>hbcut = hydrogen-bond cutoff (optional) (distance units)
<LI>hbnewflag = use old or new hbond function style (0 or 1) (optional)
<LI>tripflag = apply stabilization to all triple bonds (0 or 1) (optional)
<LI>precision = precision for charge equilibration (optional)
</UL>
<P><B>Examples:</B>
</P>
@ -62,15 +62,13 @@ can use other ffield files for specific chemical systems that may be
available elsewhere (but note that their accuracy may not have been
tested).
</P>
<P>The <I>hbcut</I>, <I>hbnewflag</I>, <I>tripflag</I>, and <I>precision</I>
settings are optional arguments.
If
neither is provided, default settings are used: <I>hbcut</I> = 6 (which is
Angstroms in real units), <I>hbnewflag</I> = 1 (use new hbond function style),
<I>tripflag</I> = 1 (apply stabilization to all triple bonds),
and <I>precision</I> = 1.0e-6 (one part in 10^6).
If you wish to override any of these defaults, then all settings
must be specified.
<P>The <I>hbcut</I>, <I>hbnewflag</I>, <I>tripflag</I>, and <I>precision</I> settings are
optional arguments. If none are provided, default settings are used:
<I>hbcut</I> = 6 (which is Angstroms in real units), <I>hbnewflag</I> = 1 (use
new hbond function style), <I>tripflag</I> = 1 (apply stabilization to all
triple bonds), and <I>precision</I> = 1.0e-6 (one part in 10^6). If you
wish to override any of these defaults, then all of the settings must
be specified.
</P>
<P>Two examples using <I>pair_style reax</I> are provided in the examples/reax
sub-directory, along with corresponding examples for

24
doc/pair_reax.txt
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@ -12,10 +12,10 @@ pair_style reax command :h3
pair_style reax hbcut hbnewflag tripflag precision :pre
hbcut = hydrogen-bond cutoff (distance units)
hbnewflag = use old or new hbond function style (0 or 1)
tripflag = apply stabilization to all triple bonds (0 or 1)
precision = precision for charge equilibration :ul
hbcut = hydrogen-bond cutoff (optional) (distance units)
hbnewflag = use old or new hbond function style (0 or 1) (optional)
tripflag = apply stabilization to all triple bonds (0 or 1) (optional)
precision = precision for charge equilibration (optional) :ul
[Examples:]
@ -59,15 +59,13 @@ can use other ffield files for specific chemical systems that may be
available elsewhere (but note that their accuracy may not have been
tested).
The {hbcut}, {hbnewflag}, {tripflag}, and {precision}
settings are optional arguments.
If
neither is provided, default settings are used: {hbcut} = 6 (which is
Angstroms in real units), {hbnewflag} = 1 (use new hbond function style),
{tripflag} = 1 (apply stabilization to all triple bonds),
and {precision} = 1.0e-6 (one part in 10^6).
If you wish to override any of these defaults, then all settings
must be specified.
The {hbcut}, {hbnewflag}, {tripflag}, and {precision} settings are
optional arguments. If none are provided, default settings are used:
{hbcut} = 6 (which is Angstroms in real units), {hbnewflag} = 1 (use
new hbond function style), {tripflag} = 1 (apply stabilization to all
triple bonds), and {precision} = 1.0e-6 (one part in 10^6). If you
wish to override any of these defaults, then all of the settings must
be specified.
Two examples using {pair_style reax} are provided in the examples/reax
sub-directory, along with corresponding examples for