#Initialisation

units        metal         #Work in ev/Ang/amu
dimension    3
boundary    f f f        #f - fixed boundaries. s - shrink-wrapped boundaries that expand to not lose any atoms.

atom_style    molecular    # Atoms store only their co-ordinates, velocities, IDs and types.
#atom_modify    sort 0 1.0
neighbor    3.0 bin        #A "skin" of 3 Ang; atoms will still be in the pairwise neighbor list together for
                           #3A past each others' force cut-off.

#Atom definitions

read_data    LJ_cluster.lmp

group         Rg type 1    #Identify a collection of atoms as being grouped so that other commands can be applied

#Non-bonded interactions

pair_style     lj/cut 60.0

#              pair     epsilion    sigma    cutoff
pair_coeff     * *      1.0         1.0

#Fixes/Actions/Output

timestep 0.001
fix NVTfix all nvt temp  1000.0 1000.0 0.1
#fix rescale all temp/rescale 100 1000.0 1000.0 0.0 1
#fix NVEfix all nve
#dump lj_cluster all dcd 50 momentum_conservation_bug.dcd

velocity all create 1000.0 23543 mom yes rot yes
thermo_style custom pe
thermo 1000
run 100000000 pre yes post yes