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