diff --git a/examples/python/in.pair_python_long b/examples/python/in.pair_python_long new file mode 100644 index 000000000..a600e824d --- /dev/null +++ b/examples/python/in.pair_python_long @@ -0,0 +1,38 @@ +units real +atom_style full + +read_data data.spce + +pair_style python 12.0 +pair_coeff * * py_pot.LJCutSPCE OW HW + +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 only lj/cut table for the oxygen atoms from python +shell rm -f spce.table +pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW + +# switch to tabulated potential with long-range coulomb as overlay +pair_style hybrid/overlay coul/long 12.0 table linear 2000 +kspace_style pppm 1.0e-6 +pair_coeff * * coul/long +pair_coeff 1 1 table spce.table OW-OW + +thermo 10 +run 100 + +shell rm spce.table +