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sjplimp 2008-03-21 00:45:02 +00:00
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16
doc/compute_temp_asphere.html
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@ -13,15 +13,16 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID temp/asphere
<PRE>compute ID group-ID temp/asphere bias-ID
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>temp/asphere = style name of this compute command
<LI>temp/asphere = style name of this compute command
<LI>bias-ID = ID of a temperature compute that removes a velocity bias (optional)
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all temp/asphere
compute myTemp mobile temp/asphere
compute myTemp mobile temp/asphere tempCOM
</PRE>
<P><B>Description:</B>
</P>
@ -67,6 +68,15 @@ inertia tensor are used.
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>If a <I>bias-ID</I> is specified it must be the ID of a temperature compute
that removes a "bias" velocity from each atom. This allows compute
temp/sphere to compute its thermal temperature after the translational
kinetic energy components have been altered in a prescribed way,
e.g. to remove a velocity profile. Thermostats that use this compute
will work with this bias term. See the doc pages for individual
computes that calculate a temperature and the doc pages for fixes that
perform thermostatting for more details.
</P>
<P>This compute subtracts out translational 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

16
doc/compute_temp_asphere.txt
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@ -10,15 +10,16 @@ compute temp/asphere command :h3
[Syntax:]
compute ID group-ID temp/asphere :pre
compute ID group-ID temp/asphere bias-ID :pre
ID, group-ID are documented in "compute"_compute.html command
temp/asphere = style name of this compute command :ul
temp/asphere = style name of this compute command
bias-ID = ID of a temperature compute that removes a velocity bias (optional) :ul
[Examples:]
compute 1 all temp/asphere
compute myTemp mobile temp/asphere :pre
compute myTemp mobile temp/asphere tempCOM :pre
[Description:]
@ -64,6 +65,15 @@ The number of atoms contributing to the temperature is assumed to be
constant for the duration of the run; use the {dynamic} option of the
"compute_modify"_compute_modify.html command if this is not the case.
If a {bias-ID} is specified it must be the ID of a temperature compute
that removes a "bias" velocity from each atom. This allows compute
temp/sphere to compute its thermal temperature after the translational
kinetic energy components have been altered in a prescribed way,
e.g. to remove a velocity profile. Thermostats that use this compute
will work with this bias term. See the doc pages for individual
computes that calculate a temperature and the doc pages for fixes that
perform thermostatting for more details.
This compute subtracts out translational degrees-of-freedom due to
fixes that constrain molecular motion, such as "fix
shake"_fix_shake.html and "fix rigid"_fix_rigid.html. This means the

16
doc/compute_temp_sphere.html
View File

@ -13,15 +13,16 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID temp/sphere
<PRE>compute ID group-ID temp/sphere bias-ID
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>temp/sphere = style name of this compute command
<LI>temp/sphere = style name of this compute command
<LI>bias-ID = ID of a temperature compute that removes a velocity bias (optional)
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all temp/sphere
compute myTemp mobile temp/sphere
compute myTemp mobile temp/sphere tempCOM
</PRE>
<P><B>Description:</B>
</P>
@ -52,6 +53,15 @@ wx*wy for the xy component.
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>If a <I>bias-ID</I> is specified it must be the ID of a temperature compute
that removes a "bias" velocity from each atom. This allows compute
temp/sphere to compute its thermal temperature after the translational
kinetic energy components have been altered in a prescribed way,
e.g. to remove a velocity profile. Thermostats that use this compute
will work with this bias term. See the doc pages for individual
computes that calculate a temperature and the doc pages for fixes that
perform thermostatting for more details.
</P>
<P>This compute subtracts out translational 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

16
doc/compute_temp_sphere.txt
View File

@ -10,15 +10,16 @@ compute temp/sphere command :h3
[Syntax:]
compute ID group-ID temp/sphere :pre
compute ID group-ID temp/sphere bias-ID :pre
ID, group-ID are documented in "compute"_compute.html command
temp/sphere = style name of this compute command :ul
temp/sphere = style name of this compute command
bias-ID = ID of a temperature compute that removes a velocity bias (optional) :ul
[Examples:]
compute 1 all temp/sphere
compute myTemp mobile temp/sphere :pre
compute myTemp mobile temp/sphere tempCOM :pre
[Description:]
@ -49,6 +50,15 @@ The number of atoms contributing to the temperature is assumed to be
constant for the duration of the run; use the {dynamic} option of the
"compute_modify"_compute_modify.html command if this is not the case.
If a {bias-ID} is specified it must be the ID of a temperature compute
that removes a "bias" velocity from each atom. This allows compute
temp/sphere to compute its thermal temperature after the translational
kinetic energy components have been altered in a prescribed way,
e.g. to remove a velocity profile. Thermostats that use this compute
will work with this bias term. See the doc pages for individual
computes that calculate a temperature and the doc pages for fixes that
perform thermostatting for more details.
This compute subtracts out translational degrees-of-freedom due to
fixes that constrain molecular motion, such as "fix
shake"_fix_shake.html and "fix rigid"_fix_rigid.html. This means the