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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4998 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-07 15:10:14 +00:00
parent 9e58ed6bbe
commit 6c68c68cdc
2 changed files with 30 additions and 28 deletions
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29
doc/fix_rigid.html
View File

@ -244,20 +244,21 @@ also accounted for by this fix.
<P>IMPORTANT NOTE: The periodic image flags of atoms in rigid bodies are
altered so that the rigid body can be reconstructed correctly when it
straddles periodic boundaries. The atom image flags are not
incremented/decremented as they would be for non-rigid atoms. This
means you cannot interpret them as you normally would. For example,
the image flag values written to a <A HREF = "dump.html">dump file</A> will be
different than they would be if the atoms were not in a rigid body.
Likewise the <A HREF = "compute_msd.html">compute msd</A> will not compute the
expected mean-squared displacement for such atoms if the body moves
across periodic boundaries. It also means that if you have bonds
between a pair of rigid bodies and the bond straddles a periodic
boundary, you cannot use the <A HREF = "replicate.html">replicate</A> command to
increase the system size. Note that this fix does define image flags
for each rigid body, which are incremented when the rigid body crosses
a periodic boundary in the usual way. These image flags have the same
meaning as atom images (see the "dump" command) and can be accessed
and output as described below.
incremented/decremented as they would be for non-rigid atoms as the
rigid body crosses periodic boundaries. This means you cannot
interpret them as you normally would. For example, the image flag
values written to a <A HREF = "dump.html">dump file</A> will be different than they
would be if the atoms were not in a rigid body. Likewise the <A HREF = "compute_msd.html">compute
msd</A> will not compute the expected mean-squared
displacement for such atoms if the body moves across periodic
boundaries. It also means that if you have bonds between a pair of
rigid bodies and the bond straddles a periodic boundary, you cannot
use the <A HREF = "replicate.html">replicate</A> command to increase the system
size. Note that this fix does define image flags for each rigid body,
which are incremented when the rigid body crosses a periodic boundary
in the usual way. These image flags have the same meaning as atom
images (see the "dump" command) and can be accessed and output as
described below.
</P>
<HR>

29
doc/fix_rigid.txt
View File

@ -233,20 +233,21 @@ also accounted for by this fix.
IMPORTANT NOTE: The periodic image flags of atoms in rigid bodies are
altered so that the rigid body can be reconstructed correctly when it
straddles periodic boundaries. The atom image flags are not
incremented/decremented as they would be for non-rigid atoms. This
means you cannot interpret them as you normally would. For example,
the image flag values written to a "dump file"_dump.html will be
different than they would be if the atoms were not in a rigid body.
Likewise the "compute msd"_compute_msd.html will not compute the
expected mean-squared displacement for such atoms if the body moves
across periodic boundaries. It also means that if you have bonds
between a pair of rigid bodies and the bond straddles a periodic
boundary, you cannot use the "replicate"_replicate.html command to
increase the system size. Note that this fix does define image flags
for each rigid body, which are incremented when the rigid body crosses
a periodic boundary in the usual way. These image flags have the same
meaning as atom images (see the "dump" command) and can be accessed
and output as described below.
incremented/decremented as they would be for non-rigid atoms as the
rigid body crosses periodic boundaries. This means you cannot
interpret them as you normally would. For example, the image flag
values written to a "dump file"_dump.html will be different than they
would be if the atoms were not in a rigid body. Likewise the "compute
msd"_compute_msd.html will not compute the expected mean-squared
displacement for such atoms if the body moves across periodic
boundaries. It also means that if you have bonds between a pair of
rigid bodies and the bond straddles a periodic boundary, you cannot
use the "replicate"_replicate.html command to increase the system
size. Note that this fix does define image flags for each rigid body,
which are incremented when the rigid body crosses a periodic boundary
in the usual way. These image flags have the same meaning as atom
images (see the "dump" command) and can be accessed and output as
described below.
:line