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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1055 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2007-10-17 14:43:23 +00:00
parent 169a6129fb
commit d7241b274d
2 changed files with 22 additions and 10 deletions
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16
doc/velocity.html
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@ -75,7 +75,7 @@ not set.
atoms and then rescales the velocities to the specified temperature.
</P>
<P>The <I>ramp</I> style is similar to that used by the <A HREF = "compute_temp_ramp.html">compute
temp/ramp</A> ramp command. Velocities ramped
temp/ramp</A> 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.
</P>
<P>The <I>temp</I> option is used by <I>create</I> and <I>scale</I> to specify a
user-defined way of computing temperature. If this option is not
used, <I>create</I> and <I>scale</I> compute temperature with the style "full"
for the group of atoms whose velocity is being altered. See the
<A HREF = "temperature.html">temperature</A> command for details. If the computed
<A HREF = "compute.html">compute</A> that calculates temperature in a desired way.
If this option is not specified, <I>create</I> and <I>scale</I> calculate
temperature using a compute that is defined as follows:
</P>
<PRE>compute velocity_temp group-ID temp
</PRE>
<P>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 <A HREF = "compute_temp.html">compute
temp</A> 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

16
doc/velocity.txt
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@ -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