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add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep

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This commit is contained in:
Axel Kohlmeyer
2023-11-23 12:37:49 -05:00
parent 9c19495392
commit 4cf8045f81
3 changed files with 15 additions and 11 deletions
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4
doc/src/fix_adapt_fep.rst
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@ -307,7 +307,9 @@ the :doc:`run <run>` command. This fix is not invoked during
Restrictions Restrictions
"""""""""""" """"""""""""
none
The keyword "scale yes" is not supported for scaling per-atom parameters
diameter and change. You can use :doc:`fix adapt <fix_adapt>` for those.
Related commands Related commands
"""""""""""""""" """"""""""""""""

2
src/FEP/fix_adapt_fep.cpp
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@ -434,6 +434,8 @@ void FixAdaptFEP::change_settings()
} else if (ad->which == ATOM) { } else if (ad->which == ATOM) {
if (scaleflag)
error->all(FLERR, "Keyword 'scale yes' is not supported with fix adapt/fep for 'atom'");
// reset radius from diameter // reset radius from diameter
// also scale rmass to new value // also scale rmass to new value