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Commit 87e39e76 authored by sjplimp's avatar sjplimp
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4657 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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...@@ -26,9 +26,9 @@ compute myTemp mobile temp/eff ...@@ -26,9 +26,9 @@ compute myTemp mobile temp/eff
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
<P>Define a computation that calculates the temperature of a group of <P>Define a computation that calculates the temperature of a group of
nuclei and electrons using the electron force field. A compute of nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
this style can be used by commands that compute a temperature, model. A compute of this style can be used by commands that compute a
e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix
npt/eff</A>, etc. npt/eff</A>, etc.
</P> </P>
<P>The temperature is calculated by the formula KE = dim/2 N k T, where <P>The temperature is calculated by the formula KE = dim/2 N k T, where
......
...@@ -23,9 +23,9 @@ compute myTemp mobile temp/eff :pre ...@@ -23,9 +23,9 @@ compute myTemp mobile temp/eff :pre
[Description:] [Description:]
Define a computation that calculates the temperature of a group of Define a computation that calculates the temperature of a group of
nuclei and electrons using the electron force field. A compute of nuclei and electrons in the "electron force field"_pair_eff.html
this style can be used by commands that compute a temperature, model. A compute of this style can be used by commands that compute a
e.g. "thermo_modify"_thermo_modify.html, "fix temperature, e.g. "thermo_modify"_thermo_modify.html, "fix
npt/eff"_fix_npt_eff.html, etc. npt/eff"_fix_npt_eff.html, etc.
The temperature is calculated by the formula KE = dim/2 N k T, where The temperature is calculated by the formula KE = dim/2 N k T, where
......
...@@ -32,8 +32,8 @@ compute of this style can be used by commands that compute a ...@@ -32,8 +32,8 @@ compute of this style can be used by commands that compute a
temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>. temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>.
</P> </P>
<P>The operation of this compute is exactly like that described by the <P>The operation of this compute is exactly like that described by the
<A HREF = "compute_temp_region.html">compute temp/region</A> command, where the <A HREF = "compute_temp_region.html">compute temp/region</A> command, except that
formula for the temperature itself includes the radial electron the formula for the temperature itself includes the radial electron
velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
temp/eff</A> command. temp/eff</A> command.
</P> </P>
......
...@@ -29,8 +29,8 @@ compute of this style can be used by commands that compute a ...@@ -29,8 +29,8 @@ compute of this style can be used by commands that compute a
temperature, e.g. "thermo_modify"_thermo_modify.html. temperature, e.g. "thermo_modify"_thermo_modify.html.
The operation of this compute is exactly like that described by the The operation of this compute is exactly like that described by the
"compute temp/region"_compute_temp_region.html command, where the "compute temp/region"_compute_temp_region.html command, except that
formula for the temperature itself includes the radial electron the formula for the temperature itself includes the radial electron
velocity contributions, as discussed by the "compute velocity contributions, as discussed by the "compute
temp/eff"_compute_temp_eff.html command. temp/eff"_compute_temp_eff.html command.
......
...@@ -128,8 +128,9 @@ quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command. ...@@ -128,8 +128,9 @@ quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
</P> </P>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This fix works best without Nose-Hoover chain thermostats i.e. using tchain = 1. <P>This fix works best without Nose-Hoover chain thermostats, i.e. using
Setting tchain to larger values can result in poor equilibration. tchain = 1. Setting tchain to larger values can result in poor
equilibration.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
...@@ -138,7 +139,9 @@ temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>, ...@@ -138,7 +139,9 @@ temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform.html">compute <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform.html">compute
temp/deform</A> temp/deform</A>
</P> </P>
<P><B>Default:</B> Same as <A HREF = "fix_nh.html">fix nvt</A>, except tchain = 1. <P><B>Default:</B>
</P>
<P>Same as <A HREF = "fix_nh.html">fix nvt</A>, except tchain = 1.
</P> </P>
<HR> <HR>
......
...@@ -125,8 +125,9 @@ This fix is not invoked during "energy minimization"_minimize.html. ...@@ -125,8 +125,9 @@ This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:] [Restrictions:]
This fix works best without Nose-Hoover chain thermostats i.e. using tchain = 1. This fix works best without Nose-Hoover chain thermostats, i.e. using
Setting tchain to larger values can result in poor equilibration. tchain = 1. Setting tchain to larger values can result in poor
equilibration.
[Related commands:] [Related commands:]
...@@ -135,7 +136,9 @@ temp/rescale"_fix_temp_rescale.html, "fix langevin"_fix_langevin.html, ...@@ -135,7 +136,9 @@ temp/rescale"_fix_temp_rescale.html, "fix langevin"_fix_langevin.html,
"fix_modify"_fix_modify.html, "compute "fix_modify"_fix_modify.html, "compute
temp/deform"_compute_temp_deform.html temp/deform"_compute_temp_deform.html
[Default:] Same as "fix nvt"_fix_nh.html, except tchain = 1. [Default:]
Same as "fix nvt"_fix_nh.html, except tchain = 1.
:line :line
......
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