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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4017 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2010-04-21 20:19:43 +00:00
parent d5273883b6
commit fa66305dea
2 changed files with 42 additions and 19 deletions
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33
doc/fix_heat.html
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@ -15,26 +15,41 @@
</P>
<PRE>fix ID group-ID heat N eflux
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>heat = style name of this fix command
<LI>N = add/subtract heat every this many timesteps
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>heat = style name of this fix command
<LI>N = add/subtract heat every this many timesteps
<LI>eflux = rate of heat addition or subtraction (energy/time units)
<LI>zero or more keyword/value pairs may be appended to args
<LI>keyword = <I>region</I>
<PRE> <I>region</I> value = region-ID
region-ID = ID of region atoms must be in to have added force
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 3 qin heat 1 1.0
fix 4 qout heat 1 -1.0
fix 4 qout heat 1 -1.0 region top
</PRE>
<P><B>Description:</B>
</P>
<P>Add non-translational kinetic energy (heat) to a group of atoms such
that their aggregate momentum is conserved. Two of these fixes can be
used to establish a temperature gradient across a simulation domain by
adding heat to one group of atoms (hot reservoir) and subtracting heat
from another (cold reservoir). E.g. a simulation sampling from the
McDLT ensemble. Note that the fix is applied to a group of atoms, not
a geometric region, so that the same set of atoms is affected wherever
they may move to.
adding heat (energy) to one group of atoms (hot reservoir) and
subtracting heat from another (cold reservoir). E.g. a simulation
sampling from the McDLT ensemble.
</P>
<P>If the <I>region</I> keyword is used, the atom must be in both the group
and the specified geometric <A HREF = "region.html">region</A> in order to have
energy added or subtracted to it. If not specified, then the atoms in
the group are affected wherever they may move to.
</P>
<P>Heat addition/subtraction is performed every N timesteps. The <I>eflux</I>
parameter determines the change in aggregate energy of the entire

28
doc/fix_heat.txt
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@ -12,26 +12,34 @@ fix heat command :h3
fix ID group-ID heat N eflux :pre
ID, group-ID are documented in "fix"_fix.html command
heat = style name of this fix command
N = add/subtract heat every this many timesteps
eflux = rate of heat addition or subtraction (energy/time units) :ul
ID, group-ID are documented in "fix"_fix.html command :ulb,l
heat = style name of this fix command :l
N = add/subtract heat every this many timesteps :l
eflux = rate of heat addition or subtraction (energy/time units) :l
zero or more keyword/value pairs may be appended to args :l
keyword = {region} :l
{region} value = region-ID
region-ID = ID of region atoms must be in to have added force :pre
:ule
[Examples:]
fix 3 qin heat 1 1.0
fix 4 qout heat 1 -1.0 :pre
fix 4 qout heat 1 -1.0 region top :pre
[Description:]
Add non-translational kinetic energy (heat) to a group of atoms such
that their aggregate momentum is conserved. Two of these fixes can be
used to establish a temperature gradient across a simulation domain by
adding heat to one group of atoms (hot reservoir) and subtracting heat
from another (cold reservoir). E.g. a simulation sampling from the
McDLT ensemble. Note that the fix is applied to a group of atoms, not
a geometric region, so that the same set of atoms is affected wherever
they may move to.
adding heat (energy) to one group of atoms (hot reservoir) and
subtracting heat from another (cold reservoir). E.g. a simulation
sampling from the McDLT ensemble.
If the {region} keyword is used, the atom must be in both the group
and the specified geometric "region"_region.html in order to have
energy added or subtracted to it. If not specified, then the atoms in
the group are affected wherever they may move to.
Heat addition/subtraction is performed every N timesteps. The {eflux}
parameter determines the change in aggregate energy of the entire