From e5bb507d3dff441cf0f3d716867f93f42419b2a8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Feb 2024 14:31:35 -0500 Subject: [PATCH] add clarifications --- doc/src/compute_pressure.rst | 3 ++- doc/src/compute_stress_atom.rst | 3 ++- doc/src/compute_stress_mop.rst | 7 +++++-- 3 files changed, 9 insertions(+), 4 deletions(-) diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index 52195ec5f8..03dfbb841b 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -153,7 +153,8 @@ Related commands Default """"""" -none +By default the compute includes contributions from the keywords: +``ke pair bond angle dihedral improper kspace fix`` ---------- diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index ffd0d2ffb4..0fac47a6c0 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -289,7 +289,8 @@ Related commands Default """"""" -none +By default the compute includes contributions from the keywords: +``ke pair bond angle dihedral improper kspace fix`` ---------- diff --git a/doc/src/compute_stress_mop.rst b/doc/src/compute_stress_mop.rst index 74d4c618e7..6630c7171f 100644 --- a/doc/src/compute_stress_mop.rst +++ b/doc/src/compute_stress_mop.rst @@ -132,10 +132,13 @@ size does not change in time, and axis-aligned planes. The method only works with two-body pair interactions, because it requires the class method ``Pair::single()`` to be implemented, which is not possible for manybody potentials. In particular, compute -*stress/mop/profile* and *stress/mop* do not work with more than two-body pair -interactions, long range (kspace) interactions and +*stress/mop/profile* and *stress/mop* do not work with more than two-body +pair interactions, long range (kspace) interactions and improper intramolecular interactions. +The impact of fixes that affect the stress (e.g. fix langevin) is +also not included in the stress computed here. + Related commands """"""""""""""""