clarify use of pair-wise additive pair style requirement as go-between for many-body potentials.
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@ -109,11 +109,14 @@ have the same molecule ID), the second to inter-molecular interactions
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of how this is set up, there will be *errors*. The major use case
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where the error is *small*, is when the many-body sub-styles are used
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on different objects (for example a slab and a liquid, a metal and a
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nano-machining work piece). In that case the *mixed* terms **must**
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be provided by a pair-wise additive potential (like Lennard-Jones or
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Morse). Outside of this, we *strongly* recommend *against* using
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pair style hybrid with many-body potentials for the following
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reasons:
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nano-machining work piece). In that case the *mixed* terms
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**should** be provided by a pair-wise additive potential (like
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Lennard-Jones or Morse) to avoid unexpected behavior and reduce
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errors. LAMMPS cannot easily check for this condition and thus will
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accept good and bad choices alike.
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Outside of this, we *strongly* recommend *against* using pair style
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hybrid with many-body potentials for the following reasons:
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1. When trying to combine EAM or MEAM potentials, there is a *large*
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error in the embedding term, since it is computed separately for
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@ -125,7 +128,8 @@ have the same molecule ID), the second to inter-molecular interactions
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fashion but will need to be applied to multiples of atoms
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(e.g. a Tersoff potential of elements A and B includes the
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interactions A-A, B-B, A-B, A-A-A, A-A-B, A-B-B, A-B-A, B-A-A,
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B-A-B, B-B-A, B-B-B; AIREBO also considers quadruples).
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B-A-B, B-B-A, B-B-B; AIREBO also considers all quadruples of
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atom elements).
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3. When one of the sub-styles uses charge-equilibration (= QEq; like
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in ReaxFF or COMB) you have inconsistent QEq behavior because
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