Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F90503638
compute_com.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sat, Nov 2, 06:52
Size
1 KB
Mime Type
text/html
Expires
Mon, Nov 4, 06:52 (2 d)
Engine
blob
Format
Raw Data
Handle
22086675
Attached To
rLAMMPS lammps
compute_com.html
View Options
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>compute com command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID com
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>com = style name of this compute command
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all com
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the center-of-mass of the group
of atoms, including all effects due to atoms passing thru periodic
boundaries.
</P>
<P>A vector of three quantites is calculated by this compute, which
are the x,y,z coordinates of the center of mass.
</P>
<P>IMPORTANT NOTE: The coordinates of an atom contribute to the
center-of-mass in "unwrapped" form, by using the image flags
associated with each atom. See the <A HREF = "dump.html">dump custom</A> command
for a discussion of "unwrapped" coordinates. See the Atoms section of
the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
and how they are set for each atom. You can reset the image flags
(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
image</A> command.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a global vector of length 3, which can be
accessed by indices 1-3 by any command that uses global vector values
from a compute as input. See <A HREF = "Section_howto.html#howto_15">this
section</A> for an overview of LAMMPS output
options.
</P>
<P>The vector values are "intensive". The vector values will be in
distance <A HREF = "units.html">units</A>.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "compute_com_chunk.html">compute com/chunk</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
Event Timeline
Log In to Comment