diff --git a/doc/doc2/compute_temp_cs.html b/doc/doc2/compute_temp_cs.html index 5d46f1374d0acb46f7ec3b3a3b640423bab23b66..f548d3c6528304c3624eabd4fd1e4c296581cf6a 100644 --- a/doc/doc2/compute_temp_cs.html +++ b/doc/doc2/compute_temp_cs.html @@ -44,7 +44,7 @@ temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc. respective group IDs, which can be defined using the <A HREF = "group.html">group</A> command. The number of atoms in the two groups must be the same and there should be one bond defined between a pair -of atoms in the two groups. +of atoms in the two groups. </P> <P>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), @@ -52,7 +52,10 @@ dim = 2 or 3 = dimensionality of the simulation, N = number of atoms in the group, k = Boltzmann constant, and T = temperature. Note that the velocity of each core or shell atom used in the KE calculation is the velocity of the center-of-mass (COM) of the core/shell pair the -atom is part of. +atom is part of. Note that atoms that are not core or shell particles +are also included in the temperature calculation (if they are in the +specified group-ID); they contribute to the total kinetic energy in +the usual way. </P> <P>A kinetic energy tensor, stored as a 6-element vector, is also calculated by this compute for use in the computation of a pressure