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Updated info on pair_reax

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athomps
2010-02-19 19:30:49 +00:00
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35
doc/pair_reax.html
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@ -32,17 +32,20 @@ represent the contributions of chemical bonding to the potential
energy. There is more than one version of ReaxFF. The version implemented energy. There is more than one version of ReaxFF. The version implemented
in LAMMPS uses the functional forms documented in the in LAMMPS uses the functional forms documented in the
supplemental information of the following paper: <A HREF = "#Chenoweth_2008">(Chenoweth et al., supplemental information of the following paper: <A HREF = "#Chenoweth_2008">(Chenoweth et al.,
2008)</A>. The parameter values in 2008)</A>.
the file ffield.reax provided with the ReaxFF examples are based on those
used in: <A HREF = "#Strachan_2005">(Strachan et al., 2005)</A>.
</P> </P>
<P>LAMMPS provides a ReaxFF potential file in its potentials dir, namely <P>LAMMPS requires that a file called ffield.reax be provided, containing the
potentials/ffield.reax. Its format is identical to that used by van ReaxFF parameters for each atom type, bond type, etc. The format is identical to
Duin and co-workers. It contains parameterizations for the following the ffield file used by van Duin and co-workers. The filename is also
elements: C, H, O, N, S. Si has been temporarily removed. You can reuqired as an argument in the pair_coeff command. Any value other than
use another file in place of it, and ReaxFF files with ffield.reax will be rejected (see below).
parameterizations for other elements or for specific chemical systems </P>
may be available elsewhere. <P>LAMMPS provides several different versions of ffield.reax
in its potentials dir, each called potentials/ffield.reax.label.
These are documented in potentials/README.reax.
The default ffield.reax contains parameterizations for the following
elements: C, H, O, N, S. You can use one of the other files in place of it,
or obtain a file from elsewhere.
</P> </P>
<P>The <I>hbcut</I> and <I>precision</I> settings are optional arguments. If <P>The <I>hbcut</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
@ -83,10 +86,9 @@ another ReaxFF potential file, then name it "ffield.reax" and put it
in the directory you run from. in the directory you run from.
</P> </P>
<P>In the ReaxFF potential file, near the top, is a section that contains <P>In the ReaxFF potential file, near the top, is a section that contains
element names, each with a couple dozen numeric parameters. The element names, each with a couple dozen numeric parameters. The default
ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si, ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N, S.
though Si has been temporarily removed. Think of these as numbered 1 Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of
to 6. Each of the N indices you specify for the N atom types of
LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1
will be mapped to whatever element you specify as the first index will be mapped to whatever element you specify as the first index
value, etc. value, etc.
@ -143,9 +145,4 @@ do this.
<P><B>(Chenoweth)</B> Chenoweth, van Duin and Goddard III, <P><B>(Chenoweth)</B> Chenoweth, van Duin and Goddard III,
Journal of Physical Chemistry A, 112, 1040-1053 (2008). Journal of Physical Chemistry A, 112, 1040-1053 (2008).
</P> </P>
<A NAME = "Strachan_2005"></A>
<P><B>(Strachan)</B> Strachan, Kober, van Duin, Oxgaard, and Goddard,
Journal of Chemical Physics, 122, 054502 (2005).
</P>
</HTML> </HTML>

34
doc/pair_reax.txt
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@ -29,17 +29,20 @@ represent the contributions of chemical bonding to the potential
energy. There is more than one version of ReaxFF. The version implemented energy. There is more than one version of ReaxFF. The version implemented
in LAMMPS uses the functional forms documented in the in LAMMPS uses the functional forms documented in the
supplemental information of the following paper: "(Chenoweth et al., supplemental information of the following paper: "(Chenoweth et al.,
2008)"_#Chenoweth_2008. The parameter values in 2008)"_#Chenoweth_2008.
the file ffield.reax provided with the ReaxFF examples are based on those
used in: "(Strachan et al., 2005)"_#Strachan_2005.
LAMMPS provides a ReaxFF potential file in its potentials dir, namely LAMMPS requires that a file called ffield.reax be provided, containing the
potentials/ffield.reax. Its format is identical to that used by van ReaxFF parameters for each atom type, bond type, etc. The format is identical to
Duin and co-workers. It contains parameterizations for the following the ffield file used by van Duin and co-workers. The filename is also
elements: C, H, O, N, S. Si has been temporarily removed. You can reuqired as an argument in the pair_coeff command. Any value other than
use another file in place of it, and ReaxFF files with ffield.reax will be rejected (see below).
parameterizations for other elements or for specific chemical systems
may be available elsewhere. LAMMPS provides several different versions of ffield.reax
in its potentials dir, each called potentials/ffield.reax.label.
These are documented in potentials/README.reax.
The default ffield.reax contains parameterizations for the following
elements: C, H, O, N, S. You can use one of the other files in place of it,
or obtain a file from elsewhere.
The {hbcut} and {precision} settings are optional arguments. If The {hbcut} 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
@ -80,10 +83,9 @@ another ReaxFF potential file, then name it "ffield.reax" and put it
in the directory you run from. in the directory you run from.
In the ReaxFF potential file, near the top, is a section that contains In the ReaxFF potential file, near the top, is a section that contains
element names, each with a couple dozen numeric parameters. The element names, each with a couple dozen numeric parameters. The default
ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si, ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N, S.
though Si has been temporarily removed. Think of these as numbered 1 Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of
to 6. Each of the N indices you specify for the N atom types of
LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1
will be mapped to whatever element you specify as the first index will be mapped to whatever element you specify as the first index
value, etc. value, etc.
@ -139,7 +141,3 @@ do this.
[(Chenoweth)] Chenoweth, van Duin and Goddard III, [(Chenoweth)] Chenoweth, van Duin and Goddard III,
Journal of Physical Chemistry A, 112, 1040-1053 (2008). Journal of Physical Chemistry A, 112, 1040-1053 (2008).
:link(Strachan_2005)
[(Strachan)] Strachan, Kober, van Duin, Oxgaard, and Goddard,
Journal of Chemical Physics, 122, 054502 (2005).