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Thu, Mar 27, 01:20
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rLAMMPS lammps
fix_modify.html
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<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>
fix_modify command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
fix_modify fix-ID keyword value ...
</PRE>
<UL><LI>
fix-ID = ID of the fix to modify
<LI>
one or more keyword/value pairs may be appended
<LI>
keyword =
<I>
temp
</I>
or
<I>
energy
</I>
or
<I>
thermo
</I>
<PRE>
<I>
temp
</I>
value = temperature ID
<I>
energy
</I>
value =
<I>
yes
</I>
or
<I>
no
</I>
<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>
<P><B>
Description:
</B>
</P>
<P>
Modify one or more parameters of a previously defined fix. Not all
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>
.
</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 quantites). 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>
<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>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"fix.html"
>
fix
</A>
,
<A
HREF =
"temperature.html"
>
temperature
</A>
,
<A
HREF =
"thermo_style.html"
>
thermo_style
</A>
</P>
<P><B>
Default:
</B>
</P>
<P>
The option defaults are temp = default, energy = no, thermo = no.
</P>
</HTML>
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