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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4268 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2010-06-16 14:22:59 +00:00
parent c8717f9ddd
commit d79e540532
2 changed files with 28 additions and 18 deletions
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23
doc/pair_reax.html
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@ -22,7 +22,8 @@
</P> </P>
<PRE>pair_style reax <PRE>pair_style reax
pair_style reax 10.0 1.0e-5 pair_style reax 10.0 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> </PRE>
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
@ -86,15 +87,19 @@ 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 default element names, each with a couple dozen numeric parameters. The
ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N, S. default ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N,
Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of S. Think of these as numbered 1 to 5. When using this file each of
LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 the N indices you specify for the N atom types of LAMMPS atoms must be
will be mapped to whatever element you specify as the first index an integer from 1 to 5. Atoms with LAMMPS type 1 will be mapped to
value, etc. whatever element you specify as the first index value, etc. If a
mapping value is specified as NULL, the mapping is not 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 types
that will be used with other potentials.
</P> </P>
<P>In the pair_coeff example above, the LAMMPS simulation has 4 atoms <P>In the pair_coeff example above with 3 1 2 2, the LAMMPS simulation
types and they are set as follows: has 4 atoms types and they are set as follows:
</P> </P>
<PRE>type 1 = O <PRE>type 1 = O
type 2 = C type 2 = C

23
doc/pair_reax.txt
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@ -19,7 +19,8 @@ precision = precision for charge equilibration :ul
pair_style reax pair_style reax
pair_style reax 10.0 1.0e-5 pair_style reax 10.0 1.0e-5
pair_coeff * * ffield.reax 3 1 2 2 :pre pair_coeff * * ffield.reax 3 1 2 2
pair_coeff * * ffield.reax 3 NULL NULL 3 :pre
[Description:] [Description:]
@ -83,15 +84,19 @@ 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 default element names, each with a couple dozen numeric parameters. The
ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N, S. default ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N,
Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of S. Think of these as numbered 1 to 5. When using this file each of
LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 the N indices you specify for the N atom types of LAMMPS atoms must be
will be mapped to whatever element you specify as the first index an integer from 1 to 5. Atoms with LAMMPS type 1 will be mapped to
value, etc. whatever element you specify as the first index value, etc. If a
mapping value is specified as NULL, the mapping is not 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 types
that will be used with other potentials.
In the pair_coeff example above, the LAMMPS simulation has 4 atoms In the pair_coeff example above with 3 1 2 2, the LAMMPS simulation
types and they are set as follows: has 4 atoms types and they are set as follows:
type 1 = O type 1 = O
type 2 = C type 2 = C