From a922c91c1ac6c3a45f026bd0f5a101b34edad231 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 13 Oct 2021 18:53:09 -0400 Subject: [PATCH] document restrictions to using ReaxFF charge equilibration with fix efield --- doc/src/fix_acks2_reaxff.rst | 6 ++++++ doc/src/fix_qeq_reaxff.rst | 6 ++++++ 2 files changed, 12 insertions(+) diff --git a/doc/src/fix_acks2_reaxff.rst b/doc/src/fix_acks2_reaxff.rst index 4ba8c36ee6..b555f77a66 100644 --- a/doc/src/fix_acks2_reaxff.rst +++ b/doc/src/fix_acks2_reaxff.rst @@ -94,6 +94,12 @@ This fix does not correctly handle interactions involving multiple periodic images of the same atom. Hence, it should not be used for periodic cell dimensions less than 10 angstroms. +This fix may be used in combination with :doc:`fix efield ` +and will apply the external electric field during charge equilibration, +but there may be only one fix efield instance used, it may only use a +constant electric field, and the electric field vector may only have +components in non-periodic directions. + Related commands """""""""""""""" diff --git a/doc/src/fix_qeq_reaxff.rst b/doc/src/fix_qeq_reaxff.rst index ada9e22ed7..9c9dce7f89 100644 --- a/doc/src/fix_qeq_reaxff.rst +++ b/doc/src/fix_qeq_reaxff.rst @@ -116,6 +116,12 @@ This fix does not correctly handle interactions involving multiple periodic images of the same atom. Hence, it should not be used for periodic cell dimensions less than 10 angstroms. +This fix may be used in combination with :doc:`fix efield ` +and will apply the external electric field during charge equilibration, +but there may be only one fix efield instance used, it may only use a +constant electric field, and the electric field vector may only have +components in non-periodic directions. + Related commands """"""""""""""""