# Use the rerun option with the neigh_modify exclude.

variable run  string toy02
echo            log
log             ${run}.log

# Force field definition.         
boundary p p p
units           real
atom_style      full
pair_style      lj/cut/coul/long 10.0 10.0
bond_style      harmonic
kspace_style    pppm 0.0001
special_bonds lj/coul 0 1 1

# ----------------- Atom Definition Section -----------------
read_data "toy01.data"

# Neighbour list.
neighbor        1.0 bin
neigh_modify    exclude molecule/intra all

# ----------------- Settings Section -----------------
mass 1 20
mass 2 20
pair_coeff * * 0.15 2.5
bond_coeff 1 0.000 0.900

# Compute the intermolecular energy in various ways.
compute inter1 all group/group all pair yes kspace yes molecule inter
compute inter2 all pair lj/cut/coul/long epair

# Physical observables.
thermo          1
thermo_style custom step evdwl ecoul elong ebond pe c_inter1 c_inter2
thermo_modify flush yes

# Single point.
rerun toy01.dump dump x y z box yes