Loading examples/USER/quip/in.molecular +6 −0 Original line number Diff line number Diff line Loading @@ -6,6 +6,11 @@ timestep 0.0001 # 0.1 fs read_data methane-box-8.data # DISCLAIMER: This potential mixes parameters from methane and silane # potentials and is NOT intended to be a realistic representation of either # system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials, # including the use of separate 'special_bonds' settings. pair_style hybrid/overlay lj/cut 8.0 quip # exclusion setting for quip; cannot be exactly 1.0 1.0 1.0, Loading @@ -13,6 +18,7 @@ pair_style hybrid/overlay lj/cut 8.0 quip special_bonds lj/coul 0.999999999 0.999999999 0.999999999 # Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996)) # Coulomb interactions ommitted for simplicity pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC pair_coeff 1 2 lj/cut 0.0019295487 2.95 Loading Loading
examples/USER/quip/in.molecular +6 −0 Original line number Diff line number Diff line Loading @@ -6,6 +6,11 @@ timestep 0.0001 # 0.1 fs read_data methane-box-8.data # DISCLAIMER: This potential mixes parameters from methane and silane # potentials and is NOT intended to be a realistic representation of either # system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials, # including the use of separate 'special_bonds' settings. pair_style hybrid/overlay lj/cut 8.0 quip # exclusion setting for quip; cannot be exactly 1.0 1.0 1.0, Loading @@ -13,6 +18,7 @@ pair_style hybrid/overlay lj/cut 8.0 quip special_bonds lj/coul 0.999999999 0.999999999 0.999999999 # Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996)) # Coulomb interactions ommitted for simplicity pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC pair_coeff 1 2 lj/cut 0.0019295487 2.95 Loading
