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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8381 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-22 00:18:19 +00:00
parent 4f6d26042e
commit 186fec68f3
4 changed files with 42 additions and 2 deletions
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2
doc/fix_balance.html
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@ -13,7 +13,7 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID balance dimstr Nfreq Niter thresh keyword value ...
<PRE>fix ID group-ID balance Nfreq dimstr Niter thresh keyword value ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command

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doc/fix_balance.txt
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@ -10,7 +10,7 @@ fix balance command :h3
[Syntax:]
fix ID group-ID balance dimstr Nfreq Niter thresh keyword value ... :pre
fix ID group-ID balance Nfreq dimstr Niter thresh keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
balance = style name of this fix command :l

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doc/fix_rigid.html
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@ -289,6 +289,26 @@ IDs from 1 to Ng can be used where Ng is the number of specified
groups. For the <I>molecule</I> bodystyle, use the molecule ID for the
atoms in a specific rigid body as the rigid body ID.
</P>
<P>The masstotal and center-of-mass coordinates (xcm,ycm,zcm) are
self-explanatory. The center-of-mass should be consistent with what
is calculated for the position of the rigid body with all its atoms
unwrapped by their respective image flags. If this produces a
center-of-mass that is outside the simulation box, LAMMPS wraps it
back into the box. The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
should be the values consistent with the current orientation of the
rigid body around its center of mass. The values are with respect to
the XYZ coordinate axes, not with respect to the prinicpal axes of the
rigid body itself. LAMMPS performs the latter calcultion internally.
</P>
<P>IMPORTANT NOTE: The last point means that you cannot restart a
simulation with rigid bodies using the
<A HREF = "read_restart.html">read_restart</A> command and use the same <I>infile</I> of
rigid body attributes as input for the 2nd simulation, if the rigid
bodies have moved or rotated. Instead, you need to produce a new
<I>infile</I> that reflects the correct attributes for each rigid body at
the time of restart. We are thinking about a good way to overcome
this issue.
</P>
<HR>
<P>If you use a <A HREF = "compute.html">temperature compute</A> with a group that

20
doc/fix_rigid.txt
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@ -278,6 +278,26 @@ IDs from 1 to Ng can be used where Ng is the number of specified
groups. For the {molecule} bodystyle, use the molecule ID for the
atoms in a specific rigid body as the rigid body ID.
The masstotal and center-of-mass coordinates (xcm,ycm,zcm) are
self-explanatory. The center-of-mass should be consistent with what
is calculated for the position of the rigid body with all its atoms
unwrapped by their respective image flags. If this produces a
center-of-mass that is outside the simulation box, LAMMPS wraps it
back into the box. The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
should be the values consistent with the current orientation of the
rigid body around its center of mass. The values are with respect to
the XYZ coordinate axes, not with respect to the prinicpal axes of the
rigid body itself. LAMMPS performs the latter calcultion internally.
IMPORTANT NOTE: The last point means that you cannot restart a
simulation with rigid bodies using the
"read_restart"_read_restart.html command and use the same {infile} of
rigid body attributes as input for the 2nd simulation, if the rigid
bodies have moved or rotated. Instead, you need to produce a new
{infile} that reflects the correct attributes for each rigid body at
the time of restart. We are thinking about a good way to overcome
this issue.
:line
If you use a "temperature compute"_compute.html with a group that