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Abdoreza Ershadinia
2017-07-06 20:21:55 +09:00
committed by GitHub
parent a62eb43791
commit 8be6d5bfd8
1 changed files with 27 additions and 14 deletions
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doc/src/fix_wall_ees.txt
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@ -8,6 +8,7 @@
fix wall/ees command :h3
fix wall/region/ees command :h3
[Syntax:]
@ -26,29 +27,32 @@ face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l
sigma = size factor for wall-particle interaction (distance units)
sigma can be a variable (see below)
cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre
zero or more keyword/value pairs may be appended :l
keyword = {units} or {fld} :l
{units} value = {lattice} or {box}
{lattice} = the wall position is defined in lattice units
{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
{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 :pre
:ule
fix ID group-ID wall/region/ees region-ID epsilon sigma cutoff :pre
ID, group-ID are documented in "fix"_fix.html command
wall/region = style name of this fix command
region-ID = region whose boundary will act as wall
epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
sigma = size factor for wall-particle interaction (distance units)
cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :ul
[Examples:]
fix wallhi all wall/ees xlo -1.0 1.0 1.0 2.5 units box
fix wallhi all wall/ees xhi EDGE 1.0 1.0 2.5
fix wallhi all wall/ees v_wiggle 23.2 1.0 1.0 2.5
fix zwalls all wall/ees zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 :pre
fix zwalls all wall/ees zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858
fix ees_cube all wall/region/ees myCube 1.0 1.0 2.5 :pre
[Description:]
 
Bound the simulation domain on one or more of its faces with a flat
"Fix wall/ees" bounds the simulation domain on one or more of its faces with a flat
wall that interacts with the ellipsoidal atoms in the group by generating a force
on the atom in a direction perpendicular to the wall and a torque parallel with the wall.  The energy of
wall-particle interactions E is given by:
@ -82,7 +86,16 @@ all particles in the group, or LAMMPS will generate an error.  This
means you cannot start your simulation with particles touching the wall
position {coord} (r = sigma_n) or with particles penetrating the wall (0 =< r < sigma_n) or with particles on the wrong side of the
wall (r < 0).
 
"fix wall/region/ees" treat the surface of the geometric region defined by the {region-ID}
as a bounding wall which interacts with nearby ellipsoidal particles according to
the EES potential introduced above.
Other details of this command is the same wiht "fix wall/region"_fix_wall_region.html command.
One may also find and exapmle of using this code in USER/ees/ under examples/ directory.
[Restrictions:]
This fix is part of the USER-MISC package. It is only enabled if LAMMPS