From bd543a2b7565f39f3f94a8fd0eb9248129e62489 Mon Sep 17 00:00:00 2001
From: sjplimp
where the 12 nearest neighbors are found and Ri and Ri+6 are the -vectors from the central atom to the opposite pair of nearest -neighbors. Atoms not in the group are included in the 12 neighbors -used in this calculation. +
where the 12 nearest neighbors are found (for fcc lattices) and Ri and +Ri+6 are the vectors from the central atom to the opposite pair of +nearest neighbors. Atoms not in the group are included in the 12 +neighbors used in this calculation.
The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms diff --git a/doc/compute_centro_atom.txt b/doc/compute_centro_atom.txt index a892f8c44b..fc7f36f2ee 100644 --- a/doc/compute_centro_atom.txt +++ b/doc/compute_centro_atom.txt @@ -36,10 +36,10 @@ This parameter is computed using the following formula from :c,image(Eqs/centro_symmetry.jpg) -where the 12 nearest neighbors are found and Ri and Ri+6 are the -vectors from the central atom to the opposite pair of nearest -neighbors. Atoms not in the group are included in the 12 neighbors -used in this calculation. +where the 12 nearest neighbors are found (for fcc lattices) and Ri and +Ri+6 are the vectors from the central atom to the opposite pair of +nearest neighbors. Atoms not in the group are included in the 12 +neighbors used in this calculation. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms diff --git a/doc/compute_temp_asphere.html b/doc/compute_temp_asphere.html index e0441ac3fe..181d8439fe 100644 --- a/doc/compute_temp_asphere.html +++ b/doc/compute_temp_asphere.html @@ -85,6 +85,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can be altered using the extra option of the compute_modify command.
+See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +
Output info:
The scalar value calculated by this compute is "intensive", meaning it diff --git a/doc/compute_temp_asphere.txt b/doc/compute_temp_asphere.txt index 9c8684bb6b..9e3dbdc209 100755 --- a/doc/compute_temp_asphere.txt +++ b/doc/compute_temp_asphere.txt @@ -82,6 +82,10 @@ computed correctly. If needed, the subtracted degrees-of-freedom can be altered using the {extra} option of the "compute_modify"_compute_modify.html command. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + [Output info:] The scalar value calculated by this compute is "intensive", meaning it