From 87e39e7610bce656cbb80ced2b38ed1640c98690 Mon Sep 17 00:00:00 2001
From: sjplimp 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, fix
+nuclei and electrons in the electron force field
+model. A compute of this style can be used by commands that compute a
+temperature, e.g. thermo_modify, fix
npt/eff, etc.
The temperature is calculated by the formula KE = dim/2 N k T, where
diff --git a/doc/compute_temp_eff.txt b/doc/compute_temp_eff.txt
index 234b44c191..cb9b274dfa 100644
--- a/doc/compute_temp_eff.txt
+++ b/doc/compute_temp_eff.txt
@@ -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
diff --git a/doc/compute_temp_region_eff.html b/doc/compute_temp_region_eff.html
index f6ac0182f3..a4d7d37b3a 100644
--- a/doc/compute_temp_region_eff.html
+++ b/doc/compute_temp_region_eff.html
@@ -32,8 +32,8 @@ compute of this style can be used by commands that compute a
temperature, e.g. thermo_modify.
The operation of this compute is exactly like that described by the
-compute temp/region command, where the
-formula for the temperature itself includes the radial electron
+compute temp/region command, except that
+the formula for the temperature itself includes the radial electron
velocity contributions, as discussed by the compute
temp/eff command.
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:
@@ -138,7 +139,9 @@ temp/rescale, fix langevin, fix_modify, compute temp/deform -Default: Same as fix nvt, except tchain = 1. +
Default: +
+Same as fix nvt, except tchain = 1.