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small doc update

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This commit is contained in:
Axel Kohlmeyer
2025-07-11 19:43:35 -04:00
parent 906e3fd070
commit e58290ee08
1 changed files with 4 additions and 1 deletions
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5
doc/src/fix_atom_swap.rst
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@ -116,7 +116,10 @@ charge would not be conserved. As a consequence, no checks on atomic
charges are performed, and successful switches update the atom type but
not the atom charge. While it is possible to use *semi-grand* with
groups of atoms that have different charges, these charges will not be
changed when the atom types change.
changed when the atom types change. The same applies for systems
with per-atom masses: non *semi-grand* will swap atom masses, but
the masses have to be the same each for the atom types. When using
*semi-grand* no per-atom masses are changed.
Since this fix computes total potential energies before and after
proposed swaps, even complicated potential energy calculations are