diff --git a/doc/compute_temp_profile.html b/doc/compute_temp_profile.html index 6a06f2a15d..1312ae63e6 100644 --- a/doc/compute_temp_profile.html +++ b/doc/compute_temp_profile.html @@ -79,10 +79,13 @@ velocity for each atom. Note that if there is only one atom in the bin, its thermal velocity will thus be 0.0.
After the spatially-averaged velocity field has been subtracted from -each atom, the temperature is calculated by the formula KE = dim/2 N k -T, where KE = total kinetic energy of the group of atoms (sum of 1/2 m -v^2), dim = 2 or 3 = dimensionality of the simulation, N = number of -atoms in the group, k = Boltzmann constant, and T = temperature. +each atom, the temperature is calculated by the formula KE = (dim/2 N +- dim*Nx*Ny*Nz) k T, where KE = total kinetic energy of the group of +atoms (sum of 1/2 m v^2), dim = 2 or 3 = dimensionality of the +simulation, N = number of atoms in the group, k = Boltzmann constant, +and T = temperature. The dim*Nx*Ny*Nz term are degrees of freedom +subtracted to adjust for the removal of the center-of-mass velocity in +each of Nx*Ny*Nz bins, as discussed in the (Evans) paper.
If the out keyword is used with a tensor value, which is the default, a kinetic energy tensor, stored as a 6-element vector, is diff --git a/doc/compute_temp_profile.txt b/doc/compute_temp_profile.txt index 20be9ac9ee..72b358d031 100644 --- a/doc/compute_temp_profile.txt +++ b/doc/compute_temp_profile.txt @@ -69,10 +69,13 @@ velocity for each atom. Note that if there is only one atom in the bin, its thermal velocity will thus be 0.0. After the spatially-averaged velocity field has been subtracted from -each atom, the temperature is calculated by the formula KE = dim/2 N k -T, where KE = total kinetic energy of the group of atoms (sum of 1/2 m -v^2), dim = 2 or 3 = dimensionality of the simulation, N = number of -atoms in the group, k = Boltzmann constant, and T = temperature. +each atom, the temperature is calculated by the formula KE = (dim/2 N +- dim*Nx*Ny*Nz) k T, where KE = total kinetic energy of the group of +atoms (sum of 1/2 m v^2), dim = 2 or 3 = dimensionality of the +simulation, N = number of atoms in the group, k = Boltzmann constant, +and T = temperature. The dim*Nx*Ny*Nz term are degrees of freedom +subtracted to adjust for the removal of the center-of-mass velocity in +each of Nx*Ny*Nz bins, as discussed in the "(Evans)"_#Evans paper. If the {out} keyword is used with a {tensor} value, which is the default, a kinetic energy tensor, stored as a 6-element vector, is