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Update USER_QUIP docs to clarify use of "special_bonds"

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Max Veit
2017-07-19 17:47:21 +01:00
parent 17aff29fe2
commit fcf9607a66
1 changed files with 8 additions and 0 deletions
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doc/src/pair_quip.txt
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@ -80,6 +80,14 @@ LAMMPS"_Section_start.html#start_3 section for more info.
QUIP potentials are parametrized in electron-volts and Angstroms and QUIP potentials are parametrized in electron-volts and Angstroms and
therefore should be used with LAMMPS metal "units"_units.html. therefore should be used with LAMMPS metal "units"_units.html.
QUIP potentials are generally not designed to work with the scaling
factors set by the "special_bonds"_special_bonds.html command. The
recommended setting in molecular systems is to include all
interactions, i.e. to use {special_bonds lj 1.0 1.0 1.0}. The only
exception to this rule is if you know that your QUIP potential needs
to exclude bonded, 1-3, or 1-4 interactions and does not already do
this exclusion within QUIP.
[Related commands:] [Related commands:]
"pair_coeff"_pair_coeff.html "pair_coeff"_pair_coeff.html