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Added hbnewflag argument to pair_style reax

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4848 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2010-09-24 22:53:41 +00:00
parent 0c1db8de37
commit 38867b49df
2 changed files with 17 additions and 11 deletions
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13
doc/pair_reax.html
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@ -13,9 +13,10 @@
</H3> </H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>pair_style reax hbcut precision <PRE>pair_style reax hbcut hbnewflag precision
</PRE> </PRE>
<UL><LI>hbcut = hydrogen-bond cutoff (distance units) <UL><LI>hbcut = hydrogen-bond cutoff (distance units)
<LI>hbnewflag = use old or new hbond function style (0 or 1)
<LI>precision = precision for charge equilibration <LI>precision = precision for charge equilibration
</UL> </UL>
<P><B>Examples:</B> <P><B>Examples:</B>
@ -54,16 +55,18 @@ documented in potentials/README.reax. The default ffield.reax
contains parameterizations for the following elements: C, H, O, N, S. contains parameterizations for the following elements: C, H, O, N, S.
</P> </P>
<P>The format of these files is identical to that used originally by van <P>The format of these files is identical to that used originally by van
Duin. We have tested the accuracy of <I>pair_style reax/c</I> potential Duin. We have tested the accuracy of <I>pair_style reax</I> potential
against the original ReaxFF code for the systems mentioned above. You against the original ReaxFF code for the systems mentioned above. You
can use other ffield files for specific chemical systems that may be can use other ffield files for specific chemical systems that may be
available elsewhere (but note that their accuracy may not have been available elsewhere (but note that their accuracy may not have been
tested). tested).
</P> </P>
<P>The <I>hbcut</I> and <I>precision</I> settings are optional arguments. If <P>The <I>hbcut</I>, <I>hbnewflag</I>, and <I>precision</I> settings are optional arguments.
If
neither is provided, default settings are used: <I>hbcut</I> = 10 (which is neither is provided, default settings are used: <I>hbcut</I> = 10 (which is
Angstroms in real units) and <I>precision</I> = 1.0e-6 (one part in 10^6). Angstroms in real units), <I>hbnewflag</I> = 1 (use new hbond function style,
If you wish to override either of these defaults, then both settings 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. must be specified.
</P> </P>
<P>Use of this pair style requires that a charge be defined for every <P>Use of this pair style requires that a charge be defined for every

15
doc/pair_reax.txt
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@ -10,15 +10,16 @@ pair_style reax command :h3
[Syntax:] [Syntax:]
pair_style reax hbcut precision :pre pair_style reax hbcut hbnewflag precision :pre
hbcut = hydrogen-bond cutoff (distance units) hbcut = hydrogen-bond cutoff (distance units)
hbnewflag = use old or new hbond function style (0 or 1)
precision = precision for charge equilibration :ul precision = precision for charge equilibration :ul
[Examples:] [Examples:]
pair_style reax pair_style reax
pair_style reax 10.0 1.0e-5 pair_style reax 10.0 0 1.0e-5
pair_coeff * * ffield.reax 3 1 2 2 pair_coeff * * ffield.reax 3 1 2 2
pair_coeff * * ffield.reax 3 NULL NULL 3 :pre pair_coeff * * ffield.reax 3 NULL NULL 3 :pre
@ -51,16 +52,18 @@ documented in potentials/README.reax. The default ffield.reax
contains parameterizations for the following elements: C, H, O, N, S. contains parameterizations for the following elements: C, H, O, N, S.
The format of these files is identical to that used originally by van The format of these files is identical to that used originally by van
Duin. We have tested the accuracy of {pair_style reax/c} potential Duin. We have tested the accuracy of {pair_style reax} potential
against the original ReaxFF code for the systems mentioned above. You against the original ReaxFF code for the systems mentioned above. You
can use other ffield files for specific chemical systems that may be can use other ffield files for specific chemical systems that may be
available elsewhere (but note that their accuracy may not have been available elsewhere (but note that their accuracy may not have been
tested). tested).
The {hbcut} and {precision} settings are optional arguments. If The {hbcut}, {hbnewflag}, and {precision} settings are optional arguments.
If
neither is provided, default settings are used: {hbcut} = 10 (which is neither is provided, default settings are used: {hbcut} = 10 (which is
Angstroms in real units) and {precision} = 1.0e-6 (one part in 10^6). Angstroms in real units), {hbnewflag} = 1 (use new hbond function style,
If you wish to override either of these defaults, then both settings 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. must be specified.
Use of this pair style requires that a charge be defined for every Use of this pair style requires that a charge be defined for every