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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9536 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-02-19 17:17:16 +00:00
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2 changed files with 30 additions and 32 deletions
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31
doc/fix_rigid.html
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@ -627,20 +627,19 @@ supported by the rigid/npt and rigid/nph fixes to change the computes used
to calculate the instantaneous pressure tensor. Note that the rigid/nvt fix
does not use any external compute to compute instantaneous temperature.
</P>
<P>No global or per-atom quantities are stored by the <I>rigid/small</I> fix
for access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
</P>
<P>The <I>rigid</I> and <I>rigid/nve</I> fixes compute a global scalar which can be
accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
The scalar value calculated by these fixes is "intensive". The scalar
is the current temperature of the collection of rigid bodies. This is
averaged over all rigid bodies and their translational and rotational
degrees of freedom. The translational energy of a rigid body is 1/2 m
v^2, where m = total mass of the body and v = the velocity of its
center of mass. The rotational energy of a rigid body is 1/2 I w^2,
where I = the moment of inertia tensor of the body and w = its angular
velocity. Degrees of freedom constrained by the <I>force</I> and <I>torque</I>
keywords are removed from this calculation.
<P>The <I>rigid</I> and <I>rigid/small</I> and <I>rigid/nve</I> fixes compute a global
scalar which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
commands</A>. The scalar value calculated by
these fixes is "intensive". The scalar is the current temperature of
the collection of rigid bodies. This is averaged over all rigid
bodies and their translational and rotational degrees of freedom. The
translational energy of a rigid body is 1/2 m v^2, where m = total
mass of the body and v = the velocity of its center of mass. The
rotational energy of a rigid body is 1/2 I w^2, where I = the moment
of inertia tensor of the body and w = its angular velocity. Degrees
of freedom constrained by the <I>force</I> and <I>torque</I> keywords are
removed from this calculation, but only for the <I>rigid</I> and
<I>rigid/nve</I> fixes.
</P>
<P>The <I>rigid/nvt</I>, <I>rigid/npt</I>, and <I>rigid/nph</I> fixes compute a global
scalar which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
@ -648,8 +647,8 @@ commands</A>. The scalar value calculated by
these fixes is "extensive". The scalar is the cumulative energy
change due to the thermostatting and barostatting the fix performs.
</P>
<P>All of the <I>rigid</I> fixes (but not the <I>rigid/small</I> fix) compute a
global array of values which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
<P>All of the <I>rigid</I> fixes except <I>rigid/small</I> compute a global array
of values which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
commands</A>. The number of rows in the
array is equal to the number of rigid bodies. The number of columns
is 15. Thus for each rigid body, 15 values are stored: the xyz coords

31
doc/fix_rigid.txt
View File

@ -613,20 +613,19 @@ supported by the rigid/npt and rigid/nph fixes to change the computes used
to calculate the instantaneous pressure tensor. Note that the rigid/nvt fix
does not use any external compute to compute instantaneous temperature.
No global or per-atom quantities are stored by the {rigid/small} fix
for access by various "output commands"_Section_howto.html#howto_15.
The {rigid} and {rigid/nve} fixes compute a global scalar which can be
accessed by various "output commands"_Section_howto.html#howto_15.
The scalar value calculated by these fixes is "intensive". The scalar
is the current temperature of the collection of rigid bodies. This is
averaged over all rigid bodies and their translational and rotational
degrees of freedom. The translational energy of a rigid body is 1/2 m
v^2, where m = total mass of the body and v = the velocity of its
center of mass. The rotational energy of a rigid body is 1/2 I w^2,
where I = the moment of inertia tensor of the body and w = its angular
velocity. Degrees of freedom constrained by the {force} and {torque}
keywords are removed from this calculation.
The {rigid} and {rigid/small} and {rigid/nve} fixes compute a global
scalar which can be accessed by various "output
commands"_Section_howto.html#howto_15. The scalar value calculated by
these fixes is "intensive". The scalar is the current temperature of
the collection of rigid bodies. This is averaged over all rigid
bodies and their translational and rotational degrees of freedom. The
translational energy of a rigid body is 1/2 m v^2, where m = total
mass of the body and v = the velocity of its center of mass. The
rotational energy of a rigid body is 1/2 I w^2, where I = the moment
of inertia tensor of the body and w = its angular velocity. Degrees
of freedom constrained by the {force} and {torque} keywords are
removed from this calculation, but only for the {rigid} and
{rigid/nve} fixes.
The {rigid/nvt}, {rigid/npt}, and {rigid/nph} fixes compute a global
scalar which can be accessed by various "output
@ -634,8 +633,8 @@ commands"_Section_howto.html#howto_15. The scalar value calculated by
these fixes is "extensive". The scalar is the cumulative energy
change due to the thermostatting and barostatting the fix performs.
All of the {rigid} fixes (but not the {rigid/small} fix) compute a
global array of values which can be accessed by various "output
All of the {rigid} fixes except {rigid/small} compute a global array
of values which can be accessed by various "output
commands"_Section_howto.html#howto_15. The number of rows in the
array is equal to the number of rigid bodies. The number of columns
is 15. Thus for each rigid body, 15 values are stored: the xyz coords