git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2781 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -28,20 +28,27 @@
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</PRE>
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<P><B>Examples:</B>
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</P>
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<PRE>temperature 2nd middle ramp vx 0 8 y 2 12 units lattice
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<PRE>compute 2nd middle temp/ramp vx 0 8 y 2 12 units lattice
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates the temperature of a group of
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atoms, after subtracting out an imposed velocity on the system before
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atoms, after subtracting out an ramped velocity profile before
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computing the kinetic energy. A compute of this style can be used by
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any command that computes a temperature,
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e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
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temp/rescale</A>, <A HREF = "fix_npt.html">fix npt</A>, etc.
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</P>
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<P>The meaning of the arguments for this command is the same as for the
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<A HREF = "velocity.html">velocity ramp</A> command which was presumably used to
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impose the velocity.
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<P>The meaning of the arguments for this command which define the
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velocity ramp are the same as for the <A HREF = "velocity.html">velocity ramp</A>
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command which was presumably used to impose the velocity.
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</P>
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<P>After the ramp velocity has been subtracted from the specified
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dimension for each atom, the temperature is calculated by the formula
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KE = dim/2 N k T, where KE = total kinetic energy of the group of
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atoms (sum of 1/2 m v^2), dim = 2 or 3 = dimensionality of the
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simulation, N = number of atoms in the group, k = Boltzmann constant,
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and T = temperature.
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</P>
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<P>The <I>units</I> keyword determines the meaning of the distance units used
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for coordinates (c1,c2) and velocities (vlo,vhi). A <I>box</I> value
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@ -93,8 +100,8 @@ the simulation.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_region.html">compute
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temp/region</A>, <A HREF = "compute_temp_deform.html">compute
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<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_profile.html">compute
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temp/profie</A>, <A HREF = "compute_temp_deform.html">compute
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temp/deform</A>, <A HREF = "compute_pressure.html">compute
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pressure</A>
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</P>
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