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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3493 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-12-03 21:51:22 +00:00
parent f020f3c577
commit 20a14aba67
4 changed files with 20 additions and 4 deletions
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7
doc/compute_displace_atom.html
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@ -56,6 +56,13 @@ custom</A> command.
<P>The value of the displacement will be 0.0 for atoms not in the
specified compute group.
</P>
<P>IMPORTANT NOTE: If you want the quantities calculated by this compute
to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
then you should use the same ID for this compute, as in the original
run. This is so that the created fix will also have the same ID, and
thus be initialized correctly with atom coordinates from the restart
file.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a vector of length 4 for each atom, which can

7
doc/compute_displace_atom.txt
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@ -53,6 +53,13 @@ custom"_dump.html command.
The value of the displacement will be 0.0 for atoms not in the
specified compute group.
IMPORTANT NOTE: If you want the quantities calculated by this compute
to be continuous when running from a "restart file"_read_restart.html,
then you should use the same ID for this compute, as in the original
run. This is so that the created fix will also have the same ID, and
thus be initialized correctly with atom coordinates from the restart
file.
[Output info:]
This compute calculates a vector of length 4 for each atom, which can

5
doc/fix_coord_original.html
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@ -25,7 +25,7 @@
<P><B>Description:</B>
</P>
<P>Store the original coordinates of atoms in the group at the time the
fix command is issued. This is useful for computing a displacement of
fix command is issued. This is used for computing a displacement of
the atoms at later times, via the <A HREF = "compute_displace_atom.html">compute
displace/atom</A> command. Or the original
coordinates can be accessed by other <A HREF = "Section_howto.html#4_15">output
@ -71,7 +71,8 @@ minimization</A>.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_msd.html">fix msd</A>
<P><A HREF = "fix_msd.html">fix msd</A>, <A HREF = "compute_displace_atom.html">compute
displace/atom</A>
</P>
<P><B>Default:</B> none
</P>

5
doc/fix_coord_original.txt
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@ -22,7 +22,7 @@ fix 1 all coord/original :pre
[Description:]
Store the original coordinates of atoms in the group at the time the
fix command is issued. This is useful for computing a displacement of
fix command is issued. This is used for computing a displacement of
the atoms at later times, via the "compute
displace/atom"_compute_displace_atom.html command. Or the original
coordinates can be accessed by other "output
@ -68,6 +68,7 @@ minimization"_minimize.html.
[Related commands:]
"fix msd"_fix_msd.html
"fix msd"_fix_msd.html, "compute
displace/atom"_compute_displace_atom.html
[Default:] none