From ebcbf94231a1136d3986425eb3ca6e705659c5fc Mon Sep 17 00:00:00 2001 From: sjplimp Date: Sat, 11 Nov 2006 00:08:49 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@145 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix.html | 3 +- doc/fix.txt | 3 +- doc/fix_wall_lj126.html | 69 +++++++++++++++++++++++++++++++++++++++++ doc/fix_wall_lj126.txt | 64 ++++++++++++++++++++++++++++++++++++++ doc/fix_wall_lj93.html | 12 +++++-- doc/fix_wall_lj93.txt | 12 +++++-- 6 files changed, 155 insertions(+), 8 deletions(-) create mode 100644 doc/fix_wall_lj126.html create mode 100644 doc/fix_wall_lj126.txt diff --git a/doc/fix.html b/doc/fix.html index 7da38c6519..e5720381e7 100644 --- a/doc/fix.html +++ b/doc/fix.html @@ -98,7 +98,8 @@ integrators would be in place!
  • fix viscous - viscous damping for granular simulations
  • fix volume/rescale - density control by volume rescaling
  • fix wall/gran - frictional wall(s) for granular simulations -
  • fix wall/lj93 - Lennard-Jones 9/3 wall +
  • fix wall/lj93 - Lennard-Jones 9-3 wall +
  • fix wall/lj126 - Lennard-Jones 12-6 wall
  • fix wall/reflect - reflecting wall(s)
  • fix wiggle - oscillate walls and frozen atoms diff --git a/doc/fix.txt b/doc/fix.txt index c63666efac..67a48e1fc0 100644 --- a/doc/fix.txt +++ b/doc/fix.txt @@ -106,7 +106,8 @@ Here is an alphabetic list of fix styles defined in LAMMPS: volume rescaling "fix wall/gran"_fix_wall_gran.html - frictional wall(s) for \ granular simulations -"fix wall/lj93"_fix_wall_lj93.html - Lennard-Jones 9/3 wall +"fix wall/lj93"_fix_wall_lj93.html - Lennard-Jones 9-3 wall +"fix wall/lj126"_fix_wall_lj126.html - Lennard-Jones 12-6 wall "fix wall/reflect"_fix_wall_reflect.html - reflecting wall(s) "fix wiggle"_fix_wiggle.html - oscillate walls and frozen atoms :ul diff --git a/doc/fix_wall_lj126.html b/doc/fix_wall_lj126.html new file mode 100644 index 0000000000..48b2ccdf2c --- /dev/null +++ b/doc/fix_wall_lj126.html @@ -0,0 +1,69 @@ + +
    LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
    + + + + + + +
    + +

    fix wall/lj126 command +

    +

    Syntax: +

    +
    fix ID group-ID wall/lj126 style coord epsilon sigma cutoff 
+
    + +

    Examples: +

    +
    fix wallhi all wall/lj126 xhi 10.0 1.0 1.0 1.12 
+
    +

    Description: +

    +

    Bound the simulation domain with a Lennard-Jones wall that encloses +the atoms. The energy E of a wall-particle interactions is given by +the 12-6 potential +

    +
    +
    +

    where r is the distance from the particle to the wall coord, and +epsilon and sigma are the usual LJ parameters. Rc is the cutoff value +specified in the command. This interaction provides a harder, more +repulsive interaction with the wall than the softer 9-3 potential +provided by the fix wall/lj93 command. +

    +

    The wall potential is shifted so that the energy of a wall-particle +interaction is 0.0 at the cutoff distance. +

    +

    This fix supports the fix_modify options for +thermo and energy. The former will print the contribution the fix +makes to the energy of the system when thermodynamics is printed, +where the energy of each particle comes from the integrated form of +the equation above. The latter will add this contribution to the +total potential energy (PotEng). +

    +

    The forces due to this fix are also imposed during an energy +minimization, invoked by the minimize command. If you +want that energy to be 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: none +

    +

    Related commands: +

    +

    fix wall/reflect, fix +wall/lj93 +

    +

    Default: none +

    + diff --git a/doc/fix_wall_lj126.txt b/doc/fix_wall_lj126.txt new file mode 100644 index 0000000000..4446144524 --- /dev/null +++ b/doc/fix_wall_lj126.txt @@ -0,0 +1,64 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix wall/lj126 command :h3 + +[Syntax:] + +fix ID group-ID wall/lj126 style coord epsilon sigma cutoff :pre + +ID, group-ID are documented in "fix"_fix.html command +wall/lj126 = style name of this fix command +style = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} +coord = position of wall +epsilon = Lennard-Jones epsilon for wall-particle interaction +sigma = Lennard-Jones sigma for wall-particle interaction +cutoff = distance from wall at which wall-particle interaction is cut off :ul + +[Examples:] + +fix wallhi all wall/lj126 xhi 10.0 1.0 1.0 1.12 :pre + +[Description:] + +Bound the simulation domain with a Lennard-Jones wall that encloses +the atoms. The energy E of a wall-particle interactions is given by +the 12-6 potential + +:c,image(Eqs/pair_lj.jpg) + +where {r} is the distance from the particle to the wall {coord}, and +epsilon and sigma are the usual LJ parameters. Rc is the cutoff value +specified in the command. This interaction provides a harder, more +repulsive interaction with the wall than the softer 9-3 potential +provided by the "fix wall/lj93"_fix_wall_lj93.html command. + +The wall potential is shifted so that the energy of a wall-particle +interaction is 0.0 at the cutoff distance. + +This fix supports the "fix_modify"_fix_modify.html options for +{thermo} and {energy}. The former will print the contribution the fix +makes to the energy of the system when thermodynamics is printed, +where the energy of each particle comes from the integrated form of +the equation above. The latter will add this contribution to the +total potential energy (PotEng). + +The forces due to this fix are also imposed during an energy +minimization, invoked by the "minimize"_minimize.html command. If you +want that energy to be 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:] none + +[Related commands:] + +"fix wall/reflect"_fix_wall_reflect.html, "fix +wall/lj93"_fix_wall_lj93.html + +[Default:] none diff --git a/doc/fix_wall_lj93.html b/doc/fix_wall_lj93.html index 691b5e554d..1b4653ff86 100644 --- a/doc/fix_wall_lj93.html +++ b/doc/fix_wall_lj93.html @@ -25,7 +25,7 @@

    Examples:

    -
    fix wallhi all wall/lj93 xhi 10.0 1.0 1.0 1.12 
+
    fix wallhi all wall/lj93 xhi 10.0 1.0 1.0 2.5 
 
    
 
    Description:
 
    
@@ -38,7 +38,12 @@ the 9-3 potential
 
    where r is the distance from the particle to the wall coord, and
 epsilon and sigma are the usual LJ parameters.  Rc is the cutoff value
 specified in the command.  This interaction is derived by integrating
-over a 3d half-lattice of Lennard-Jones 12-6 particles.
+over a 3d half-lattice of Lennard-Jones 12-6 particles.  A harder,
+more repulsive wall interaction can be computed by using the fix
+wall/lj126 command.
+
    
+
    The wall potential is shifted so that the energy of a wall-particle
+interaction is 0.0 at the cutoff distance.
 
    
 
    This fix supports the fix_modify options for
 thermo and energy.  The former will print the contribution the fix
@@ -57,7 +62,8 @@ system (the quantity being minimized), you must enable the
 
    
 
    Related commands:
 
    
-
    fix wall/reflect command
+
    fix wall/reflect, fix
+wall/lj126
 
    
 
    Default: none
 
    
diff --git a/doc/fix_wall_lj93.txt b/doc/fix_wall_lj93.txt
index 8fc92c74fa..446bc4eebf 100644
--- a/doc/fix_wall_lj93.txt
+++ b/doc/fix_wall_lj93.txt
@@ -22,7 +22,7 @@ cutoff = distance from wall at which wall-particle interaction is cut off :ul
 
 [Examples:]
 
-fix wallhi all wall/lj93 xhi 10.0 1.0 1.0 1.12 :pre
+fix wallhi all wall/lj93 xhi 10.0 1.0 1.0 2.5 :pre
 
 [Description:]
 
@@ -35,7 +35,12 @@ the 9-3 potential
 where {r} is the distance from the particle to the wall {coord}, and
 epsilon and sigma are the usual LJ parameters.  Rc is the cutoff value
 specified in the command.  This interaction is derived by integrating
-over a 3d half-lattice of Lennard-Jones 12-6 particles.
+over a 3d half-lattice of Lennard-Jones 12-6 particles.  A harder,
+more repulsive wall interaction can be computed by using the "fix
+wall/lj126"_fix_wall_lj126.html command.
+
+The wall potential is shifted so that the energy of a wall-particle
+interaction is 0.0 at the cutoff distance.
 
 This fix supports the "fix_modify"_fix_modify.html options for
 {thermo} and {energy}.  The former will print the contribution the fix
@@ -54,6 +59,7 @@ system (the quantity being minimized), you must enable the
 
 [Related commands:]
 
-"fix wall/reflect"_fix_wall_reflect.html command
+"fix wall/reflect"_fix_wall_reflect.html, "fix
+wall/lj126"_fix_wall_lj126.html
 
 [Default:] none