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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1588 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-11 16:37:01 +00:00
parent 5c7aa6020d
commit bc98cf369a
20 changed files with 163 additions and 22 deletions
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11
doc/compute_temp_com.html
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@ -47,6 +47,17 @@ v^2 is replaced by vx * vy for the xy component, etc.
constant for the duration of the run; use the <I>dynamic</I> option of the
<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
</P>
<P>The removal of the center-of-mass velocity by this fix is essentially
computing the temperature after a "bias" has been removed from the
velocity of the atoms. If this compute is used with a fix command
that performs thermostatting then this bias will be subtracted from
each atom, thermostatting of the remaining thermal velocity will be
performed, and the bias will be added back in. Thermostatting fixes
that work in this way include <A HREF = "fix_nvt.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
temp/rescale</A>, <A HREF = "fix_temp_berendsen">fix
temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
langevin</A>.
</P>
<P>This compute subtracts out degrees-of-freedom due to fixes that
constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
<A HREF = "fix_rigid.html">fix rigid</A>. This means the temperature of groups of