From d7241b274daae84608c4ee4e291381eef8cd5b17 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 17 Oct 2007 14:43:23 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1055 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/velocity.html | 16 +++++++++++----- doc/velocity.txt | 16 +++++++++++----- 2 files changed, 22 insertions(+), 10 deletions(-) diff --git a/doc/velocity.html b/doc/velocity.html index 9430fc4794..4514189a3f 100644 --- a/doc/velocity.html +++ b/doc/velocity.html @@ -75,7 +75,7 @@ not set. atoms and then rescales the velocities to the specified temperature.

The ramp style is similar to that used by the compute -temp/ramp ramp command. Velocities ramped +temp/ramp command. Velocities ramped uniformly from vlo to vhi are applied to dimension vx, or vy, or vz. The value assigned to a particular atom depends on its relative coordinate value (in dim) from clo to chi. For the example above, an @@ -117,10 +117,16 @@ linear momentum of the newly created ensemble of velocities is zeroed; if rot = yes, the angular momentum is zeroed.

The temp option is used by create and scale to specify a -user-defined way of computing temperature. If this option is not -used, create and scale compute temperature with the style "full" -for the group of atoms whose velocity is being altered. See the -temperature command for details. If the computed +compute that calculates temperature in a desired way. +If this option is not specified, create and scale calculate +temperature using a compute that is defined as follows: +

+
compute velocity_temp group-ID temp 
+
+

where group-ID is the same ID used in the velocity command. i.e. the +group of aotms whose velocity is being altered. This compute is +deleted when the velocity command is finished. See the compute +temp command for details. If the computed temperature should have degrees-of-freedom removed due to fix constraints (e.g. SHAKE or rigid-body constraints), then the appropriate fix command must be specified before the velocity command diff --git a/doc/velocity.txt b/doc/velocity.txt index c1fe753250..4ab71348ba 100644 --- a/doc/velocity.txt +++ b/doc/velocity.txt @@ -67,7 +67,7 @@ The {scale} style computes the current temperature of the group of atoms and then rescales the velocities to the specified temperature. The {ramp} style is similar to that used by the "compute -temp/ramp"_compute_temp_ramp.html ramp command. Velocities ramped +temp/ramp"_compute_temp_ramp.html command. Velocities ramped uniformly from vlo to vhi are applied to dimension vx, or vy, or vz. The value assigned to a particular atom depends on its relative coordinate value (in dim) from clo to chi. For the example above, an @@ -109,10 +109,16 @@ linear momentum of the newly created ensemble of velocities is zeroed; if rot = yes, the angular momentum is zeroed. The {temp} option is used by {create} and {scale} to specify a -user-defined way of computing temperature. If this option is not -used, {create} and {scale} compute temperature with the style "full" -for the group of atoms whose velocity is being altered. See the -"temperature"_temperature.html command for details. If the computed +"compute"_compute.html that calculates temperature in a desired way. +If this option is not specified, {create} and {scale} calculate +temperature using a compute that is defined as follows: + +compute velocity_temp group-ID temp :pre + +where group-ID is the same ID used in the velocity command. i.e. the +group of aotms whose velocity is being altered. This compute is +deleted when the velocity command is finished. See the "compute +temp"_compute_temp.html command for details. If the computed temperature should have degrees-of-freedom removed due to fix constraints (e.g. SHAKE or rigid-body constraints), then the appropriate fix command must be specified before the velocity command