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document restrictions to using ReaxFF charge equilibration with fix efield

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Axel Kohlmeyer
2021-10-13 18:53:09 -04:00
parent 06ef216e61
commit a922c91c1a
2 changed files with 12 additions and 0 deletions
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6
doc/src/fix_acks2_reaxff.rst
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@ -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 <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
""""""""""""""""

6
doc/src/fix_qeq_reaxff.rst
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@ -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 <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
""""""""""""""""