jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@663 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-06-25 14:24:44 +00:00
parent 39200527b4
commit a34118e14e
2 changed files with 26 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
doc/fix_deform.html
View File

@ -60,7 +60,7 @@
<LI>keyword = <I>remap</I> or <I>units</I>
<PRE> <I>remap</I> value = <I>x</I> or <I>v</I> or <I>none</I>
x = remap coords of atoms in group into deforming box
x = remap coords of atoms in group into deforming box (affine deformation)
v = remap velocities of all atoms when they cross periodic boundaries
none = no remapping of x or v
<I>units</I> value = <I>lattice</I> or <I>box</I>
@ -324,13 +324,18 @@ remapped into the new box in the appropriate manner.
<P>Each time the box size or shape is changed, the <I>remap</I> keyword
determines whether atom positions are re-mapped to the new box. If
<I>remap</I> is set to <I>x</I> (the default), atoms in the fix group are
re-mapped; otherwise they are not. If <I>remap</I> is set to <I>v</I>, then any
atom in the fix group that crosses a periodic boundary will have a
delta added to its velocity equal to the difference in velocities
between the lo and hi boundaries. Note that this velocity difference
can include tilt components, e.g. a delta in the x velocity when an
atom crosses the y periodic boundary. If <I>remap</I> is set to <I>none</I>,
then neither of these remappings take place.
re-mapped; otherwise they are not. If all atoms are remapped, this is
effectively an "affine" deformation.
</P>
<P>If <I>remap</I> is set to <I>v</I>, then any atom in the fix group that crosses
a periodic boundary will have a delta added to its velocity equal to
the difference in velocities between the lo and hi boundaries. Note
that this velocity difference can include tilt components, e.g. a
delta in the x velocity when an atom crosses the y periodic boundary.
If <I>remap</I> is set to <I>none</I>, then neither of these remappings take
place. Note that unlike remap x which changes atom coords
continuously as the box deforms, this remapping of v is done ONLY when
an atom crosses a periodic boundary.
</P>
<P>IMPORTANT NOTE: When non-equilibrium MD (NEMD) simulations are
performed using this fix, the option "remap v" should normally be

21
doc/fix_deform.txt
View File

@ -50,7 +50,7 @@ parameter = {x} or {y} or {z} or {xy} or {xz} or {yz}
zero or more keyword/value pairs may be appended to the args :l
keyword = {remap} or {units} :l
{remap} value = {x} or {v} or {none}
x = remap coords of atoms in group into deforming box
x = remap coords of atoms in group into deforming box (affine deformation)
v = remap velocities of all atoms when they cross periodic boundaries
none = no remapping of x or v
{units} value = {lattice} or {box}
@ -313,13 +313,18 @@ remapped into the new box in the appropriate manner.
Each time the box size or shape is changed, the {remap} keyword
determines whether atom positions are re-mapped to the new box. If
{remap} is set to {x} (the default), atoms in the fix group are
re-mapped; otherwise they are not. If {remap} is set to {v}, then any
atom in the fix group that crosses a periodic boundary will have a
delta added to its velocity equal to the difference in velocities
between the lo and hi boundaries. Note that this velocity difference
can include tilt components, e.g. a delta in the x velocity when an
atom crosses the y periodic boundary. If {remap} is set to {none},
then neither of these remappings take place.
re-mapped; otherwise they are not. If all atoms are remapped, this is
effectively an "affine" deformation.
If {remap} is set to {v}, then any atom in the fix group that crosses
a periodic boundary will have a delta added to its velocity equal to
the difference in velocities between the lo and hi boundaries. Note
that this velocity difference can include tilt components, e.g. a
delta in the x velocity when an atom crosses the y periodic boundary.
If {remap} is set to {none}, then neither of these remappings take
place. Note that unlike remap x which changes atom coords
continuously as the box deforms, this remapping of v is done ONLY when
an atom crosses a periodic boundary.
IMPORTANT NOTE: When non-equilibrium MD (NEMD) simulations are
performed using this fix, the option "remap v" should normally be