From e3e502f0950d4863912946abd995d6329c5974d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Nov 2024 15:26:46 -0500 Subject: [PATCH] add note that pair_coeff settings used for fix adapt must be set explicitly --- doc/src/fix_adapt.rst | 8 ++++++++ doc/src/fix_adapt_fep.rst | 22 ++++++++++++++++------ 2 files changed, 24 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 1b5282f741..1ddf80cbdb 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -119,6 +119,14 @@ style supports it. Note that the :doc:`pair_style ` and to specify these parameters initially; the fix adapt command simply overrides the parameters. +.. note:: + + Pair_coeff settings must be made **explicitly** in order for fix + adapt to be able to change them. Settings inferred from mixing + are not suitable. If necessary all mixed settings can be output + to a file using the :doc:`write_coeff command ` and + then the desired mixed pair_coeff settings copied from that file. + The *pstyle* argument is the name of the pair style. If :doc:`pair_style hybrid or hybrid/overlay ` is used, *pstyle* should be a sub-style name. If there are multiple diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst index 3bcdfc5035..981a1c5298 100644 --- a/doc/src/fix_adapt_fep.rst +++ b/doc/src/fix_adapt_fep.rst @@ -116,12 +116,22 @@ style supports it. Note that the :doc:`pair_style ` and to specify these parameters initially; the fix adapt command simply overrides the parameters. -The *pstyle* argument is the name of the pair style. If :doc:`pair_style hybrid or hybrid/overlay ` is used, *pstyle* should be -a sub-style name. For example, *pstyle* could be specified as "soft" -or "lubricate". The *pparam* argument is the name of the parameter to -change. This is the current list of pair styles and parameters that -can be varied by this fix. See the doc pages for individual pair -styles and their energy formulas for the meaning of these parameters: +.. note:: + + Pair_coeff settings must be made **explicitly** in order for fix + adapt/fep to be able to change them. Settings inferred from mixing + are not suitable. If necessary all mixed settings can be output + to a file using the :doc:`write_coeff command ` and + then the desired mixed pair_coeff settings copied from that file. + +The *pstyle* argument is the name of the pair style. If +:doc:`pair_style hybrid or hybrid/overlay ` is used, +*pstyle* should be a sub-style name. For example, *pstyle* could be +specified as "soft" or "lubricate". The *pparam* argument is the name +of the parameter to change. This is the current list of pair styles and +parameters that can be varied by this fix. See the doc pages for +individual pair styles and their energy formulas for the meaning of +these parameters: +------------------------------------------------------------------------------+-------------------------+------------+ | :doc:`born ` | a,b,c | type pairs |