log none #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 atomic # 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 2500.0 2500.0 0.1 #fix NVEfix all nve minimize 1.0e-5 0 1000 10000 fix equilibrate_viscous all viscous 0.1 velocity all create 2500.0 23543 mom yes rot yes dump equilibrate all dcd 10 cluster_eq.dcd run 40000 #minimize 1.0e-5 0 1000 10000 unfix equilibrate_viscous #minimize 1.0e-5 0 1000 10000 run 100000