in.005
02b9eeed5f18efficient_neuronet

in.005
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			# Testsystem for core-shell model compared to Mitchel and Finchham
			# Hendrik Heenen, June 2014

			timer off
			# ------------------------ INITIALIZATION ----------------------------

			units metal
			dimension 3
			boundary p p p
			atom_style full

			# ----------------------- ATOM DEFINITION ----------------------------

			fix csinfo all property/atom i_CSID
			read_data data.coreshell fix csinfo NULL CS-Info

			group cores type 1 2
			group shells type 3 4

			neighbor 2.0 bin
			comm_modify vel yes

			# ------------------------ FORCE FIELDS ------------------------------

			kspace_style ewald 1.0e-6
			pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
			pair_coeff * * 0.0 1.000 0.00 0.00 0.00
			pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
			pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
			pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl

			bond_style harmonic
			bond_coeff 1 63.014 0.0
			bond_coeff 2 25.724 0.0

			# ------------------------ Equilibration Run -------------------------------

			reset_timestep 0

			thermo 50
			thermo_style custom step etotal pe ke temp press &
			epair evdwl ecoul elong ebond fnorm fmax vol

			compute CSequ all temp/cs cores shells
			thermo_modify temp CSequ

			# velocity bias option

			velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
			velocity all scale 1427 temp CSequ

			fix thermoberendsen all temp/berendsen 1427 1427 0.4
			fix nve all nve
			fix_modify thermoberendsen temp CSequ

			# 2 fmsec timestep

			timestep 0.002
			info all
			run 500