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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4657 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-09-01 20:48:58 +00:00
parent 1c3580cd06
commit 87e39e7610
6 changed files with 22 additions and 16 deletions
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6
doc/compute_temp_eff.html
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@ -26,9 +26,9 @@ compute myTemp mobile temp/eff
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the temperature of a group of
nuclei and electrons using the electron force field. A compute of
this style can be used by commands that compute a temperature,
e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix
nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
model. A compute of this style can be used by commands that compute a
temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix
npt/eff</A>, etc.
</P>
<P>The temperature is calculated by the formula KE = dim/2 N k T, where

6
doc/compute_temp_eff.txt
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@ -23,9 +23,9 @@ compute myTemp mobile temp/eff :pre
[Description:]
Define a computation that calculates the temperature of a group of
nuclei and electrons using the electron force field. A compute of
this style can be used by commands that compute a temperature,
e.g. "thermo_modify"_thermo_modify.html, "fix
nuclei and electrons in the "electron force field"_pair_eff.html
model. A compute of this style can be used by commands that compute a
temperature, e.g. "thermo_modify"_thermo_modify.html, "fix
npt/eff"_fix_npt_eff.html, etc.
The temperature is calculated by the formula KE = dim/2 N k T, where

4
doc/compute_temp_region_eff.html
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@ -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>.
</P>
<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
formula for the temperature itself includes the radial electron
<A HREF = "compute_temp_region.html">compute temp/region</A> command, except that
the formula for the temperature itself includes the radial electron
velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
temp/eff</A> command.
</P>

4
doc/compute_temp_region_eff.txt
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@ -29,8 +29,8 @@ compute of this style can be used by commands that compute a
temperature, e.g. "thermo_modify"_thermo_modify.html.
The operation of this compute is exactly like that described by the
"compute temp/region"_compute_temp_region.html command, where the
formula for the temperature itself includes the radial electron
"compute temp/region"_compute_temp_region.html command, except that
the formula for the temperature itself includes the radial electron
velocity contributions, as discussed by the "compute
temp/eff"_compute_temp_eff.html command.

9
doc/fix_nvt_sllod.html
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@ -128,8 +128,9 @@ quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
</P>
<P><B>Restrictions:</B>
</P>
<P>This fix works best without Nose-Hoover chain thermostats i.e. using tchain = 1.
Setting tchain to larger values can result in poor equilibration.
<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
tchain = 1. Setting tchain to larger values can result in poor
equilibration.
</P>
<P><B>Related commands:</B>
</P>
@ -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
temp/deform</A>
</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>
<HR>

9
doc/fix_nvt_sllod.txt
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@ -125,8 +125,9 @@ This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
This fix works best without Nose-Hoover chain thermostats i.e. using tchain = 1.
Setting tchain to larger values can result in poor equilibration.
This fix works best without Nose-Hoover chain thermostats, i.e. using
tchain = 1. Setting tchain to larger values can result in poor
equilibration.
[Related commands:]
@ -135,7 +136,9 @@ temp/rescale"_fix_temp_rescale.html, "fix langevin"_fix_langevin.html,
"fix_modify"_fix_modify.html, "compute
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