From efa18fbd0152f90d0d959d265f77c25aa5c3e737 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 26 Jul 2013 16:36:26 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10423 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_commands.html | 5 +-- doc/Section_commands.txt | 1 + doc/pair_tersoff_mod.html | 74 ++++++++++++++------------------------- doc/pair_tersoff_mod.txt | 73 ++++++++++++++------------------------ 4 files changed, 58 insertions(+), 95 deletions(-) diff --git a/doc/Section_commands.html b/doc/Section_commands.html index f70c1e1445..bc316d8b15 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -481,8 +481,9 @@ potentials. Click on the style itself for a full description: lubricateUlubricateU/polymeammie/cut morseperi/lpsperi/pmbreax reboresquaredsoftsw -tabletersofftersoff/zbltip4p/cut -tip4p/longtri/ljyukawayukawa/colloid +tabletersofftersoff/modtersoff/zbl +tip4p/cuttip4p/longtri/ljyukawa +yukawa/colloid

These are pair styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 2ae98849c3..525b181b47 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -781,6 +781,7 @@ potentials. Click on the style itself for a full description: "sw"_pair_sw.html, "table"_pair_table.html, "tersoff"_pair_tersoff.html, +"tersoff/mod"_pair_tersoff_mod.html, "tersoff/zbl"_pair_tersoff_zbl.html, "tip4p/cut"_pair_coul.html, "tip4p/long"_pair_coul.html, diff --git a/doc/pair_tersoff_mod.html b/doc/pair_tersoff_mod.html index c7312affad..9923fb9a65 100644 --- a/doc/pair_tersoff_mod.html +++ b/doc/pair_tersoff_mod.html @@ -11,8 +11,6 @@

pair_style tersoff/mod command

-

pair_style tersoff/mod/omp -

Syntax: 

pair_style tersoff/mod 
@@ -20,30 +18,32 @@
 
Examples:
 

 
pair_style tersoff/mod
-pair_coeff * * Si.tersoff_mod Si Si 
+pair_coeff * * Si.tersoff.mod Si Si 
 

 
Description:
 

-
The tersoff/mod style computes a bond-order type interatomic potential
-(Kumagai) based on a 3-body Tersoff potential (Tersoff_1),
-(Tersoff_2) with modified cutoff function and angular-dependent
-term, giving the energy E of a system of atoms as
+
The tersoff/mod style computes a bond-order type interatomic
+potential (Kumagai) based on a 3-body Tersoff potential
+(Tersoff_1), (Tersoff_2) with modified
+cutoff function and angular-dependent term, giving the energy E of a
+system of atoms as
 

 

 

 
where f_R is a two-body term and f_A includes three-body interactions.
 The summations in the formula are over all neighbors J and K of atom I
-within a cutoff distance = R + D. 
+within a cutoff distance = R + D.
 

-
The modified cutoff function f_C proposed by (Murty) and having a
-continuous second-order differential is employed. The angular-dependent
-term g(theta) was modified to increase the flexibility of the potential.
+
The modified cutoff function f_C proposed by (Murty) and
+having a continuous second-order differential is employed. The
+angular-dependent term g(theta) was modified to increase the
+flexibility of the potential.
 

-
The tersoff/mod potential is fitted to both the elastic constants and
-melting point by employing the modified Tersoff potential function form
-in which the angular-dependent term is improved. The model performs extremely
-well in describing the crystalline, liquid, and amorphous phases
-(Schelling).
+
The tersoff/mod potential is fitted to both the elastic constants
+and melting point by employing the modified Tersoff potential function
+form in which the angular-dependent term is improved. The model
+performs extremely well in describing the crystalline, liquid, and
+amorphous phases (Schelling).
 

 
Only a single pair_coeff command is used with the tersoff/mod style
 which specifies a Tersoff/MOD potential file with parameters for all
@@ -63,15 +63,16 @@ pair_coeff command:
 
The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The three Si arguments map LAMMPS atom types 1,2,3 to the Si element
 in the Tersoff/MOD file. If a mapping value is specified as NULL, the
-mapping is not performed.  This can be used when a tersoff/mod 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.
+mapping is not performed.  This can be used when a tersoff/mod
+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.
 

-
Tersoff/MOD file in the potentials directory of the LAMMPS distribution
-have a ".tersoff_mod" suffix.  Lines that are not blank or comments
-(starting with #) define parameters for a triplet of elements.  The
-parameters in a single entry correspond to coefficients in the formula
-above:
+
Tersoff/MOD file in the potentials directory of the LAMMPS
+distribution have a ".tersoff.mod" suffix.  Lines that are not blank
+or comments (starting with #) define parameters for a triplet of
+elements.  The parameters in a single entry correspond to coefficients
+in the formula above: