Loading doc/src/pair_quip.txt +8 −0 Original line number Diff line number Diff line Loading @@ -80,6 +80,14 @@ LAMMPS"_Section_start.html#start_3 section for more info. QUIP potentials are parametrized in electron-volts and Angstroms and 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:] "pair_coeff"_pair_coeff.html Loading Loading
doc/src/pair_quip.txt +8 −0 Original line number Diff line number Diff line Loading @@ -80,6 +80,14 @@ LAMMPS"_Section_start.html#start_3 section for more info. QUIP potentials are parametrized in electron-volts and Angstroms and 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:] "pair_coeff"_pair_coeff.html Loading
