-
Max Veit authored
This example showcases the use of different 'special_bonds' settings for different pair styles, so quip gets all the bonded neighbours but lj can exclude them if it needs to. The results have been checked against a pure quip implementation of the potential; the expected lammps output is included. DISCLAIMER: This example mixes parameters for methane and silane and is NOT intended to be a realistic representation of either system.
Max Veit authoredThis example showcases the use of different 'special_bonds' settings for different pair styles, so quip gets all the bonded neighbours but lj can exclude them if it needs to. The results have been checked against a pure quip implementation of the potential; the expected lammps output is included. DISCLAIMER: This example mixes parameters for methane and silane and is NOT intended to be a realistic representation of either system.