diff --git a/doc/fix_temp_rescale.html b/doc/fix_temp_rescale.html index 665f6a7e7..fc8c0ba24 100644 --- a/doc/fix_temp_rescale.html +++ b/doc/fix_temp_rescale.html @@ -15,17 +15,28 @@
Syntax:
-fix ID temp/rescale N Tstart Tstop +fix ID temp/rescale N Tstart Tstop keyword value ...-
ave values = yes or no ++
Examples:
fix 1 temp/rescale 100 300.0 300.0 -fix 5 temp/rescale 10 300.0 10.0 +fix 5 temp/rescale 10 300.0 10.0 ave yes
Description:
@@ -40,9 +51,9 @@Rescaling is performed every N timesteps. The target temperature is a -ramped value between the Tstart and Tstop temperatures at the -beginning and end of the run. +
Rescaling is performed every N timesteps. The target temperature +(Ttarget) is a ramped value between the Tstart and Tstop temperatures +at the beginning and end of the run.
This fix performs thermostatting on a per grid cell basis. For each grid cell, the center-of-mass velocity and thermal temperature of the @@ -55,13 +66,36 @@
From the current thermal temperature and the current target -temperature, a velocity scale factor is calculated. That factor is -applied to each of the components of the thermal velocity for each -particle in the grid cell. +
How the rescaling of particle velocities is done depends on the value +of the ave keyword. +
+For ave with a value no (the default), the thermal temperature +(Tthermal) of each cell is used to compute a velocity scale factor for +that cell, which is +
+vscale = sqrt(Ttarget/Tthermal) ++
The vscale factor is applied to each of the components of the thermal +velocity for each particle in the grid cell. Only cells with 2 or +more particles have their particle velocities rescaled. +
+For ave with a value yes, the thermal temperatures of all the +cells are averaged. The average thermal temperature is simply the sum +of cell thermal temperatures divided by the number of cells. Cells +with less than 2 particles or whose thermal temperature = 0.0 +contribute a thermal temperaure = Ttarget to the average. The average +thermal temperature (Tthermal_ave) for all cells is used to compute a +velocity scale factor for all cells, which is +
+vscale = sqrt(Ttarget/Tthermal_ave) ++
This single vscale factor is applied to each of the components of the +thermal velocity for each particle in all the grid cells, including +the particles in single-particle cells.
-After this rescaling, if the thermal temperature were re-computed for -the grid cell, it would be exactly the target temperature. +
After rescaling, for either ave = no or yes, if the thermal +temperature were re-computed for any grid cell with more than one +particle, it would be exactly the target temperature.
Default: none +
Default: +
+The default is ave = no.