diff --git a/examples/python/in.pair_python_coulomb b/examples/python/in.pair_python_coulomb index 594459247..7eb8599ac 100644 --- a/examples/python/in.pair_python_coulomb +++ b/examples/python/in.pair_python_coulomb @@ -1,45 +1,42 @@ units real atom_style full read_data data.spce -pair_style hybrid/overlay coul/long 12.0 python 12.0 -kspace_style pppm 1.0e-6 +pair_style hybrid/overlay coul/cut 12.0 python 12.0 -pair_coeff * * coul/long +pair_coeff * * coul/cut pair_coeff * * python py_pot.LJCutSPCE OW NULL -pair_modify table 0 - bond_style harmonic angle_style harmonic dihedral_style none improper_style none bond_coeff 1 1000.00 1.000 angle_coeff 1 100.0 109.47 special_bonds lj/coul 0.0 0.0 1.0 neighbor 2.0 bin fix 1 all shake 0.0001 20 0 b 1 a 1 fix 2 all nvt temp 300.0 300.0 100.0 # create combined lj/coul table for all atom types # generate tabulated potential from python variant pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472 pair_write 1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472 0.4236 pair_write 2 2 2000 rsq 0.1 12 spce.table HW-HW 0.4236 0.4236 # switch to tabulated potential pair_style table linear 2000 pppm pair_coeff 1 1 spce.table OW-OW pair_coeff 1 2 spce.table OW-HW pair_coeff 2 2 spce.table HW-HW thermo 10 run 100 shell rm spce.table