From 19504c309fbe79e998b00975ea93ceefbbcabcf0 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 9 Oct 2012 16:01:51 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8926 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_wall.html | 25 ++++++++++++++++++++----- doc/fix_wall.txt | 24 +++++++++++++++++++----- 2 files changed, 39 insertions(+), 10 deletions(-) diff --git a/doc/fix_wall.html b/doc/fix_wall.html index 82db4c5067..5e8f1546d9 100644 --- a/doc/fix_wall.html +++ b/doc/fix_wall.html @@ -47,7 +47,11 @@ box = the wall position is defined in simulation box units fld value = yes or no yes = invoke the wall constraint to be compatible with implicit FLD - yes = invoke the wall constraint in the normal way + no = invoke the wall constraint in the normal way + +
  pbc value = yes or no
+    yes = allow periodic boundary in a wall dimension
+    no = require non-perioidic boundaries in any wall dimension
@@ -173,6 +177,19 @@ to include the wall force in its calculations. If the setting is no, wall forces are imposed after pairwise interactions, in the usual manner.

+

The pbc keyword can be used with a yes setting to allow walls to +be specified in a periodic dimension. See the +boundary command for options on simulation box +boundaries. The default for pbc is no, which means the system +must be non-periodic when using a wall. But you may wish to use a +periodic box. E.g. to allow some particles to interact with the wall +via the fix group-ID, and others to pass through it and wrap around a +periodic box. In this case you should insure that the wall if +sufficiently far enough away from the box boundary. If you do not, +then particles may interact with both the wall and with periodic +images on the other side of the box, which is probably not what you +want. +

Here are examples of variable definitions that move the wall position @@ -243,9 +260,7 @@ included in the total potential energy of the system (the quantity being minimized), you MUST enable the fix_modify energy option for this fix.

-

Restrictions: -

-

Any dimension (xyz) that has a wall must be non-periodic. +

Restrictions: none

Related commands:

@@ -255,6 +270,6 @@ being minimized), you MUST enable the fix_modify

Default:

-

The option defaults are no velocity, no wiggle, and units = lattice. +

The option defaults units = lattice, fld = no, and pbc = no.

diff --git a/doc/fix_wall.txt b/doc/fix_wall.txt index 20e58b76cd..3874587bd0 100644 --- a/doc/fix_wall.txt +++ b/doc/fix_wall.txt @@ -34,7 +34,10 @@ keyword = {units} or {fld} :l {box} = the wall position is defined in simulation box units {fld} value = {yes} or {no} {yes} = invoke the wall constraint to be compatible with implicit FLD - {yes} = invoke the wall constraint in the normal way :pre + {no} = invoke the wall constraint in the normal way :pre + {pbc} value = {yes} or {no} + {yes} = allow periodic boundary in a wall dimension + {no} = require non-perioidic boundaries in any wall dimension :pre :ule [Examples:] @@ -159,6 +162,19 @@ to include the wall force in its calculations. If the setting is {no}, wall forces are imposed after pairwise interactions, in the usual manner. +The {pbc} keyword can be used with a {yes} setting to allow walls to +be specified in a periodic dimension. See the +"boundary"_boundary.html command for options on simulation box +boundaries. The default for {pbc} is {no}, which means the system +must be non-periodic when using a wall. But you may wish to use a +periodic box. E.g. to allow some particles to interact with the wall +via the fix group-ID, and others to pass through it and wrap around a +periodic box. In this case you should insure that the wall if +sufficiently far enough away from the box boundary. If you do not, +then particles may interact with both the wall and with periodic +images on the other side of the box, which is probably not what you +want. + :line Here are examples of variable definitions that move the wall position @@ -229,9 +245,7 @@ included in the total potential energy of the system (the quantity being minimized), you MUST enable the "fix_modify"_fix_modify.html {energy} option for this fix. -[Restrictions:] - -Any dimension (xyz) that has a wall must be non-periodic. +[Restrictions:] none [Related commands:] @@ -241,4 +255,4 @@ Any dimension (xyz) that has a wall must be non-periodic. [Default:] -The option defaults are no velocity, no wiggle, and units = lattice. +The option defaults units = lattice, fld = no, and pbc = no.