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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2015 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-08-01 15:10:00 +00:00
parent 3c3bc8a0f8
commit 0e644f1ebc
2 changed files with 44 additions and 16 deletions
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30
doc/fix_addforce.html
View File

@ -33,15 +33,24 @@ a channel.
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
are relevant to this fix.
files</A>.
</P>
<P>This fix computes a 3-vector of forces, which can be accessed by
various <A HREF = "Section_howto.html#4_15">output commands</A>. This is the total
force on the group of atoms before the forces on individual atoms are
changed by the fix. The vector values calculated by this fix are
"extensive", meaning they scale with the number of atoms in the
simulation.
<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
fix to add the potential "energy" inferred by the added force to the
system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
output</A>. This is a fictitious quantity but is
needed so that the <A HREF = "minimize.html">minimize</A> command can include the
forces added by this fix in a consistent manner. I.e. there is a
decrease in potential energy when atoms move in the direction of the
added force.
</P>
<P>This fix computes a scalar and a 3-vector of forces, which can be
accessed by various <A HREF = "Section_howto.html#4_15">output commands</A>. The
scalar is the potential energy discussed above. The vector is the
total force on the group of atoms before the forces on individual
atoms are changed by the fix. The scalar vector values calculated by
this fix are "extensive", meaning they scale with the number of atoms
in the simulation.
</P>
<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
the <A HREF = "run.html">run</A> command.
@ -49,6 +58,11 @@ the <A HREF = "run.html">run</A> command.
<P>The forces due to this fix are imposed during an energy minimization,
invoked by the <A HREF = "minimize.html">minimize</A> command.
</P>
<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
with the added forces to be included in the total potential energy of
the system (the quantity being minimized), you MUST enable the
<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>

30
doc/fix_addforce.txt
View File

@ -30,15 +30,24 @@ a channel.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
files"_restart.html. None of the "fix_modify"_fix_modify.html options
are relevant to this fix.
files"_restart.html.
This fix computes a 3-vector of forces, which can be accessed by
various "output commands"_Section_howto.html#4_15. This is the total
force on the group of atoms before the forces on individual atoms are
changed by the fix. The vector values calculated by this fix are
"extensive", meaning they scale with the number of atoms in the
simulation.
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the potential "energy" inferred by the added force to the
system's potential energy as part of "thermodynamic
output"_thermo_style.html. This is a fictitious quantity but is
needed so that the "minimize"_minimize.html command can include the
forces added by this fix in a consistent manner. I.e. there is a
decrease in potential energy when atoms move in the direction of the
added force.
This fix computes a scalar and a 3-vector of forces, which can be
accessed by various "output commands"_Section_howto.html#4_15. The
scalar is the potential energy discussed above. The vector is the
total force on the group of atoms before the forces on individual
atoms are changed by the fix. The scalar vector values calculated by
this fix are "extensive", meaning they scale with the number of atoms
in the simulation.
No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command.
@ -46,6 +55,11 @@ the "run"_run.html command.
The forces due to this fix are imposed during an energy minimization,
invoked by the "minimize"_minimize.html command.
IMPORTANT NOTE: If you want the fictitious potential energy associated
with the added forces to be included in the total potential energy of
the system (the quantity being minimized), you MUST enable the
"fix_modify"_fix_modify.html {energy} option for this fix.
[Restrictions:] none
[Related commands:]