#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 tchain 3 tloop 1 fix_modify NVTfix energy yes velocity all create 1000.0 23543 mom yes rot yes # use this if you want to switch to NVE #run 10000 #unfix NVTfix #velocity all create 1000.0 23543 mom yes rot yes #fix NVEfix all nve #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 #dump 1000 all cfg 1 dump.snap.*.cfg id type xs ys zs vx vy vz compute 1 all com thermo_style custom step pe etotal c_1[1] c_1[2] c_1[3] thermo 1000 run 100000000 pre yes post yes