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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@281 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-02-09 21:37:30 +00:00
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doc/fix_modify.html
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@ -19,18 +19,18 @@
<LI>one or more keyword/value pairs may be appended
<LI>keyword = <I>temp</I> or <I>energy</I> or <I>thermo</I>
<LI>keyword = <I>temp</I> or <I>press</I> or <I>thermo</I>
<PRE> <I>temp</I> value = temperature ID
<I>energy</I> value = <I>yes</I> or <I>no</I>
<PRE> <I>temp</I> value = compute ID that calculates a temperature
<I>press</I> value = compute ID that calculates a pressure
<I>thermo</I> value = <I>yes</I> or <I>no</I>
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix_modify 3 temp myTemp
fix_modify 1 thermo yes energy no
<PRE>fix_modify 3 temp myTemp press myPress
fix_modify 1 thermo yes
</PRE>
<P><B>Description:</B>
</P>
@ -38,30 +38,29 @@ fix_modify 1 thermo yes energy no
fix styles support all parameters.
</P>
<P>The <I>temp</I> keyword is used to determine how a fix computes
temperature. The specified temperature ID must have been previously
defined by the user via the <A HREF = "temperature.html">temperature</A> command.
The default setting for <I>temp</I> is temperature ID = <I>default</I>. Fix
styles that use the <I>temp</I> setting are
<A HREF = "fix_temp_rescale.html">temp/rescale</A>, <A HREF = "fix_nvt.html">nvt</A>, and
<A HREF = "fix_npt.html">npt</A>.
temperature. The specified compute ID must have been previously
defined by the user via the <A HREF = "compute.html">compute</A> command and it must
be a style of compute that calculates a temperature. All fixes that
compute temperatures defined their own compute by default, as
described in their documentation. Thus this option allows the user to
override the default method for computing T.
</P>
<P>The <I>energy</I> and <I>thermo</I> keywords enable a fix to compute and/or
print quantities as part of the thermodynamic output to the screen and
log file (if the fix defines such quantities). When the <I>energy</I>
keyword is set to <I>yes</I>, the fix computes a contribution to the total
potential energy that is printed as PotEng during thermodynamic
output. When the <I>thermo</I> keyword is set to yes, the fix prints one
or more values that are appended to the list of thermodynamic outputs.
See the <A HREF = "thermo_style.html">thermo_style</A> command for how this printing
is formatted.
<P>The <I>press</I> keyword is used to determine how a fix computes pressure.
The specified compute ID must have been previously defined by the user
via the <A HREF = "compute.html">compute</A> command and it must be a style of
compute that calculates a pressure. All fixes that compute pressures
defined their own compute by default, as described in their
documentation. Thus this option allows the user to override the
default method for computing P.
</P>
<P>The fixes that support the <I>energy</I> and <I>thermo</I> options include: <A HREF = "fix_indent.html">fix
indent</A>, <A HREF = "fix_nvt.html">fix nvt</A>, <A HREF = "fix_nph.html">fix
nph</A>, <A HREF = "fix_npt.html">fix npt</A>, <A HREF = "fix_orient_fcc.html">fix
orient/fcc</A>, <A HREF = "fix_temp_rescale.html">fix
temp/rescale</A>, and <A HREF = "fix_wall_lj93.html">fix
wall/lj93</A>. See the individual fix commands for
more info on what is computed and/or printed.
<P>For fixes that calculates a contribution to the potential energy of
the system, the <I>thermo</I> keyword will include that contribution in
thermodyanmic output of the potential energy, as invoked by the
<A HREF = "thermo_style.html">thermo_style</A> command. The value of the
contribution can also be printed by itself using the <A HREF = "thermo_style.html">thermo_style
custom</A> keywords. The documentation for individual
fix commands specifies whether they make a contribution to the
potential energy.
</P>
<P><B>Restrictions:</B> none
</P>
@ -72,6 +71,7 @@ more info on what is computed and/or printed.
</P>
<P><B>Default:</B>
</P>
<P>The option defaults are temp = default, energy = no, thermo = no.
<P>The option defaults are temp = ID defined by fix, press = ID defined
by fix, thermo = no.
</P>
</HTML>