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.
diff --git a/doc/compute_temp_region_eff.txt b/doc/compute_temp_region_eff.txt index 7f08ff2446..72585eb694 100644 --- a/doc/compute_temp_region_eff.txt +++ b/doc/compute_temp_region_eff.txt @@ -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. diff --git a/doc/fix_nvt_sllod.html b/doc/fix_nvt_sllod.html index 37caf2c22f..5ed79ead80 100644 --- a/doc/fix_nvt_sllod.html +++ b/doc/fix_nvt_sllod.html @@ -128,8 +128,9 @@ quantities as does the fix nvt 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.