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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
View File

@ -22,7 +22,8 @@
</P>
<PRE>pair_style reax
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>
<P><B>Description:</B>
</P>
@ -86,15 +87,19 @@ another ReaxFF potential file, then name it "ffield.reax" and put it
in the directory you run from.
</P>
<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
ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N, S.
Think of these as numbered 1 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
will be mapped to whatever element you specify as the first index
value, etc.
element names, each with a couple dozen numeric parameters. The
default ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N,
S. Think of these as numbered 1 to 5. When using this file each of
the N indices you specify for the N atom types of LAMMPS atoms must be
an integer from 1 to 5. Atoms with LAMMPS type 1 will be mapped to
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>In the pair_coeff example above, the LAMMPS simulation has 4 atoms
types and they are set as follows:
<P>In the pair_coeff example above with 3 1 2 2, the LAMMPS simulation
has 4 atoms types and they are set as follows:
</P>
<PRE>type 1 = O
type 2 = C

23
doc/pair_reax.txt
View File

@ -19,7 +19,8 @@ precision = precision for charge equilibration :ul
pair_style reax
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:]
@ -83,15 +84,19 @@ another ReaxFF potential file, then name it "ffield.reax" and put it
in the directory you run from.
In the ReaxFF potential file, near the top, is a section that contains
element names, each with a couple dozen numeric parameters. The default
ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N, S.
Think of these as numbered 1 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
will be mapped to whatever element you specify as the first index
value, etc.
element names, each with a couple dozen numeric parameters. The
default ffield.reax provided with LAMMPS lists 5 elements: C, H, O, N,
S. Think of these as numbered 1 to 5. When using this file each of
the N indices you specify for the N atom types of LAMMPS atoms must be
an integer from 1 to 5. Atoms with LAMMPS type 1 will be mapped to
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
types and they are set as follows:
In the pair_coeff example above with 3 1 2 2, the LAMMPS simulation
has 4 atoms types and they are set as follows:
type 1 = O
type 2 = C