# 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
pair_style	lj/sdk 15.0
bond_style	harmonic
angle_style	harmonic
special_bonds	lj/coul 0.0 0.0 1.0

read_data	data.pegc12e8.gz

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

