From f46b1657f89c379f0863090b8703c4b172009242 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 30 Jul 2015 13:54:29 +0000 Subject: [PATCH] '' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13794 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/doc2/compute_temp_cs.html | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/doc2/compute_temp_cs.html b/doc/doc2/compute_temp_cs.html index 5d46f1374d..f548d3c652 100644 --- a/doc/doc2/compute_temp_cs.html +++ b/doc/doc2/compute_temp_cs.html @@ -44,7 +44,7 @@ temp/rescale, fix npt, etc. respective group IDs, which can be defined using the group 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.

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.

A kinetic energy tensor, stored as a 6-element vector, is also calculated by this compute for use in the computation of a pressure