If the out keyword is used with a bin value, the count of atoms and computed temperature for each bin are stored for output, as an -array of values, as described below. +array of values, as described below. The temperature of each bin is +calculated as described above, where the bias velocity is subtracted +and only the remaining thermal velocity of atoms in the bin +contributes to the temperature. See the note below for how the +temperature is normalized by the degrees-of-freedom of atoms in the +bin.
The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the dynamic option of the diff --git a/doc/compute_temp_profile.txt b/doc/compute_temp_profile.txt index 9a78380d8c..10f47919cb 100644 --- a/doc/compute_temp_profile.txt +++ b/doc/compute_temp_profile.txt @@ -84,7 +84,12 @@ yy, zz, xy, xz, yz. If the {out} keyword is used with a {bin} value, the count of atoms and computed temperature for each bin are stored for output, as an -array of values, as described below. +array of values, as described below. The temperature of each bin is +calculated as described above, where the bias velocity is subtracted +and only the remaining thermal velocity of atoms in the bin +contributes to the temperature. See the note below for how the +temperature is normalized by the degrees-of-freedom of atoms in the +bin. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the {dynamic} option of the