in.pegc12e8
e3eb61765260efficient_neuronet

in.pegc12e8
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			# Solvated 5-mer peptide

			units real
			dimension 3
			atom_style angle

			# enforce that in z-direction there is only one
			# processor (could be two) for optimal performance
			processors * * 1

			# read topology and force field
			read_data data.pegc12e8
			include parm.pegc12e8

			neighbor 3.0 bin
			neigh_modify delay 5

			timestep 5.0
			#dump 1 all xtc 200 pegc12e8-1.xtc
			#dump_modify 1 unwrap yes
			#dump 2 all dcd 200 pegc12e8-1.dcd unwrap
			#dump_modify 2 unwrap yes

			velocity all create 303.0 46659 mom yes rot yes dist gaussian

			fix 1 all nvt temp 303.0 303.0 100.0

			thermo_style multi
			thermo 200
			run 1000
			#write_restart pegc12e8-1.restart