# Title goes here

units		real
atom_style	full

read_restart	restart.*

pair_style		lj/gromacs 14.0 15.0
bond_style      harmonic
angle_style     harmonic #cosine/squared
dihedral_style	charmm

special_bonds	fene

###########################################
pair_coeff 1 1 0.3 5.5

bond_coeff 1 5.0 3.5

angle_coeff 1 5.0 110.0

dihedral_coeff 1 0.5 3 180 0.0
###########################################

#############################################################
neighbor		3.0 bin
neigh_modify	delay 0 every 10 check yes

timestep		20.0

thermo_style	multi
thermo			10000

dump			1 all dcd 50000 CG_group.dcd
dump_modify		1 unwrap yes

#############################################################
# Aight, lets do it.

minimize	1e-6 1e-6 10000 10000

restart		500000 restart.*

variable	t_RT equal 300.0
variable	t_high equal 400.0

velocity	all create ${t_RT} 2345 rot no dist gaussian

fix			1 all nve
fix			2 all press/berendsen iso 1.0 1.0 10000.0 modulus 21000.0

fix			3 all temp/berendsen ${t_RT} ${t_RT} 1000.0
run			1000000