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add clarification to impact of special bonds to manybody potentials

This commit is contained in:
Axel Kohlmeyer 2017-06-04 21:21:32 -04:00
parent f59ee5bd62
commit ff58ccac28
1 changed files with 7 additions and 1 deletions
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8
doc/src/special_bonds.txt
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@ -65,7 +65,13 @@ sense to define permanent bonds between atoms that interact via these
potentials, though such bonds may exist elsewhere in your system,
e.g. when using the "pair_style hybrid"_pair_hybrid.html command.
Thus LAMMPS ignores special_bonds settings when manybody potentials
are calculated.
are calculated. Please note, that the existence of explicit bonds
for atoms that are described by a manybody potential will alter the
neigborlist and thus can render the computation of those interactions
invalid, since those pairs are not only used to determine direct
pairwise interactions but also neighbors of neighbors and more.
The recommended course of action is to remove such bonds, or - if
that is not possible - use a special bonds setting of 1.0 1.0 1.0.
NOTE: Unlike some commands in LAMMPS, you cannot use this command
multiple times in an incremental fashion: e.g. to first set the LJ