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Wed, Nov 27, 08:36
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text/html
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Fri, Nov 29, 08:36 (2 d)
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rLAMMPS lammps
temp_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>
temp_modify command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
temp_modify temp-ID keyword value ...
</PRE>
<UL><LI>
temp-ID = ID of temperature to modify
<LI>
one or more keyword/value pairs may be listed
<LI>
keyword =
<I>
extra
</I>
or
<I>
dynamic
</I>
<PRE>
<I>
extra
</I>
value = N
N = # of extra degrees of freedom to subtract
<I>
dynamic
</I>
value =
<I>
yes
</I>
or
<I>
no
</I>
yes/no = do or do not recompute the number of atoms contributing to the temperature
</PRE>
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
temp_modify mine extra 0
temp_modify mine dynamic yes
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Modify the parameters of a previously defined temperature method.
This can either be the default temperature defined by LAMMPS (ID =
<I>
default
</I>
) or a user-defined temperature created by using the
<A
HREF =
"temperature.html"
>
temperature
</A>
command.
</P>
<P>
The
<I>
extra
</I>
keyword refers to how many degrees-of-freedom are
subtracted (typically from 3N) as a normalizing factor in the
temperature computation. The default is 3 which is a correction
factor for an ensemble of velocities with zero total linear momentum.
</P>
<P>
The
<I>
dynamic
</I>
keyword determines whether the number of atoms N in the
temperature group is re-computed each time the temperature is
computed. By default, N is assumed to be constant. If you are adding
atoms to the system (see the
<A
HREF =
"fix_pour.html"
>
fix pour
</A>
or
<A
HREF =
"fix_deposit.html"
>
fix
deposit
</A>
commands) or expect atoms to be lost
(e.g. due to evaporation), then this option can be used to insure the
temperature is correctly normalized.
</P>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"temperature.html"
>
temperature
</A>
</P>
<P><B>
Default:
</B>
</P>
<P>
The option defaults are extra = 3 and dynamic = no.
</P>
</HTML>
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