From 19b228875cfca2e6c2ae485cd90ef78d7d89ecdd Mon Sep 17 00:00:00 2001
From: sjplimp Syntax:
Examples:
Description:
The buck/disp/coul/long style computes a Buckingham potential (exp/6
+ The buck/long/coul/long style computes a Buckingham potential (exp/6
instead of Lennard-Jones 12/6) and Coulombic potential, given by
Syntax:
Examples:
Description:
Style lj/disp/coul/long computes the standard 12/6 Lennard-Jones and
+ Style lj/long/coul/long computes the standard 12/6 Lennard-Jones and
Coulombic potentials, given by
-pair_style buck/disp/coul/long command
+
pair_style buck/long/coul/long command
-pair_style buck/disp/coul/long/omp command
+
pair_style buck/long/coul/long/omp command
pair_style buck/disp/coul/long flag_buck flag_coul cutoff (cutoff2)
+
pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2)
pair_style buck/disp/coul/long cut off 2.5
-pair_style buck/disp/coul/long cut long 2.5 4.0
-pair_style buck/disp/coul/long long long 2.5 4.0
+
pair_style buck/long/coul/long cut off 2.5
+pair_style buck/long/coul/long cut long 2.5 4.0
+pair_style buck/long/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4
diff --git a/doc/pair_buck_long.txt b/doc/pair_buck_long.txt
index 40003e2e20..41ee33d8e4 100644
--- a/doc/pair_buck_long.txt
+++ b/doc/pair_buck_long.txt
@@ -6,12 +6,12 @@
:line
-pair_style buck/disp/coul/long command :h3
-pair_style buck/disp/coul/long/omp command :h3
+pair_style buck/long/coul/long command :h3
+pair_style buck/long/coul/long/omp command :h3
[Syntax:]
-pair_style buck/disp/coul/long flag_buck flag_coul cutoff (cutoff2) :pre
+pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2) :pre
flag_buck = {long} or {cut} :ulb,l
{long} = use Kspace long-range summation for the dispersion term 1/r^6
@@ -24,15 +24,15 @@ cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule
[Examples:]
-pair_style buck/disp/coul/long cut off 2.5
-pair_style buck/disp/coul/long cut long 2.5 4.0
-pair_style buck/disp/coul/long long long 2.5 4.0
+pair_style buck/long/coul/long cut off 2.5
+pair_style buck/long/coul/long cut long 2.5 4.0
+pair_style buck/long/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4 :pre
[Description:]
-The {buck/disp/coul/long} style computes a Buckingham potential (exp/6
+The {buck/long/coul/long} style computes a Buckingham potential (exp/6
instead of Lennard-Jones 12/6) and Coulombic potential, given by
:c,image(Eqs/pair_buck.jpg)
diff --git a/doc/pair_lj_long.html b/doc/pair_lj_long.html
index 547df34dc2..59748b8688 100644
--- a/doc/pair_lj_long.html
+++ b/doc/pair_lj_long.html
@@ -9,20 +9,20 @@
-pair_style lj/disp/coul/long command
+
pair_style lj/long/coul/long command
-pair_style lj/disp/coul/long/omp command
+
pair_style lj/long/coul/long/omp command
-pair_style lj/disp/coul/long/tip4p command
+
pair_style lj/long/coul/long/tip4p command
pair_style style args
-
- lj/disp/coul/long args = flag_lj flag_coul cutoff (cutoff2)
+
lj/long/coul/long args = flag_lj flag_coul cutoff (cutoff2)
flag_lj = long or cut
long = use Kspace long-range summation for dispersion 1/r^6 term
cut = use a cutoff
@@ -46,20 +46,20 @@
pair_style lj/disp/coul/long cut off 2.5
-pair_style lj/disp/coul/long cut long 2.5 4.0
-pair_style lj/disp/coul/long long long 2.5 4.0
+
pair_style lj/long/coul/long cut off 2.5
+pair_style lj/long/coul/long cut long 2.5 4.0
+pair_style lj/long/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4
-pair_style lj/disp/coul/long/tip4p long long 1 2 7 8 0.15 12.0
-pair_style lj/disp/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0
+
pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0
+pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0
pair_coeff * * 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0
@@ -148,7 +148,7 @@ global LJ cutoff is allowed. Similarly, if you are using flag_coul
set to long, you cannot specify a Coulombic cutoff for an atom type
pair, since only one global Coulombic cutoff is allowed.
For lj/disp/coul/long/tip4p only the LJ cutoff can be specified +
For lj/long/coul/long/tip4p only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair_style command. diff --git a/doc/pair_lj_long.txt b/doc/pair_lj_long.txt index f02930cdc4..19e05e87b8 100644 --- a/doc/pair_lj_long.txt +++ b/doc/pair_lj_long.txt @@ -6,17 +6,17 @@ :line -pair_style lj/disp/coul/long command :h3 -pair_style lj/disp/coul/long/omp command :h3 -pair_style lj/disp/coul/long/tip4p command :h3 +pair_style lj/long/coul/long command :h3 +pair_style lj/long/coul/long/omp command :h3 +pair_style lj/long/coul/long/tip4p command :h3 [Syntax:] pair_style style args :pre -style = {lj/disp/coul/long} or {lj/disp/coul/long/tip4p} +style = {lj/long/coul/long} or {lj/long/coul/long/tip4p} args = list of arguments for a particular style :ul - {lj/disp/coul/long} args = flag_lj flag_coul cutoff (cutoff2) + {lj/long/coul/long} args = flag_lj flag_coul cutoff (cutoff2) flag_lj = {long} or {cut} {long} = use Kspace long-range summation for dispersion 1/r^6 term {cut} = use a cutoff @@ -40,20 +40,20 @@ args = list of arguments for a particular style :ul [Examples:] -pair_style lj/disp/coul/long cut off 2.5 -pair_style lj/disp/coul/long cut long 2.5 4.0 -pair_style lj/disp/coul/long long long 2.5 4.0 +pair_style lj/long/coul/long cut off 2.5 +pair_style lj/long/coul/long cut long 2.5 4.0 +pair_style lj/long/coul/long long long 2.5 4.0 pair_coeff * * 1 1 pair_coeff 1 1 1 3 4 :pre -pair_style lj/disp/coul/long/tip4p long long 1 2 7 8 0.15 12.0 -pair_style lj/disp/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0 +pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0 +pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 :pre [Description:] -Style {lj/disp/coul/long} computes the standard 12/6 Lennard-Jones and +Style {lj/long/coul/long} computes the standard 12/6 Lennard-Jones and Coulombic potentials, given by :c,image(Eqs/pair_lj.jpg) @@ -142,7 +142,7 @@ global LJ cutoff is allowed. Similarly, if you are using {flag_coul} set to {long}, you cannot specify a Coulombic cutoff for an atom type pair, since only one global Coulombic cutoff is allowed. -For {lj/disp/coul/long/tip4p} only the LJ cutoff can be specified +For {lj/long/coul/long/tip4p} only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair_style command.