From d79e540532b0fee109734e1a453c5b3c8c71ddee Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 16 Jun 2010 14:22:59 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4268 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_reax.html | 23 ++++++++++++++--------- doc/pair_reax.txt | 23 ++++++++++++++--------- 2 files changed, 28 insertions(+), 18 deletions(-) diff --git a/doc/pair_reax.html b/doc/pair_reax.html index 099b313e13..4c304e2445 100644 --- a/doc/pair_reax.html +++ b/doc/pair_reax.html @@ -22,7 +22,8 @@ 

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

Description:

@@ -86,15 +87,19 @@ 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
diff --git a/doc/pair_reax.txt b/doc/pair_reax.txt
index 9ddb17d79a..e454f07ab1 100644
--- a/doc/pair_reax.txt
+++ b/doc/pair_reax.txt
@@ -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