# Initialization
log             CG.log
units           real
atom_style      full
boundary        p p p

####################################################
# Forcefield parameters
pair_style              lj/class2/coul/long 12.0 12.0
pair_modify     mix sixthpower
pair_modify     tail yes
bond_style      class2
angle_style     class2
dihedral_style  class2
improper_style  class2
kspace_style    pppm 1.0e-6
#neighbor 		2.0 bin
neigh_modify    delay 0 every 1 check yes
#dielectric      1.0
special_bonds   lj/coul 0.0 0.0 1.0

read_data       CG.data
#######################################################
group CG molecule 1:646:1
compute GROUP1 CG chunk/atom molecule
compute CGcom CG com/chunk GROUP1
#######################################################
####################################################
# Equilibriation step 1 - Langevin dynamics at 500K
thermo_style    custom step temp press ke pe vol density
thermo          1000
timestep        1

fix             1 all nve/limit 0.4
velocity        all create 500.0 1234
fix             2 all temp/rescale 1 500 500 1 1.0

run             500000
unfix           1
unfix           2

fix             1 all npt temp 500 500 100 iso 0 0 1000
fix 			2 all ave/time 100000 1 100000 c_CGcom[*] file COM_CG1.txt mode vector
run             4000000
unfix           1
unfix			2

write_restart   restart.CG_step1
######################################################
# Ramp down to temp value
fix           1 all npt temp 500 300 100 iso 1 1 1000
fix           2 all momentum 1 linear 1 1 1 angular
run           4000000
unfix 1

write_restart   restart.CG_step2
####################################################
# Equilibriation step 4 - NPT dynamics at 300K
fix             1 all npt temp 300 300 100 iso 1 1 1000
thermo_style    custom step temp press ke pe vol density

## dump            DumpBond all local 10000 bond_*.txt index c_BondProp[1] c_BondProp[2] c_BondProp[3] c_BondLocal[1] c_BondLocal[2]
## dump            DumpAngle all local 10000 angle_*.txt index c_AngleProp[1] c_AngleProp[2] c_AngleProp[3] c_AngleProp[4] c_AngleLocal[1] c_AngleLocal[2]
## dump            DumpDihedral all local 10000 dihedral_*.txt index c_DihedralProp[1] c_DihedralProp[2] c_DihedralProp[3] c_DihedralProp[4] c_DihedralProp[5] c_DihedralLocal
## dump            DumpImproper all local 10000 improper_*.txt index c_ImproperProp[1] c_ImproperProp[2] c_ImproperProp[3] c_ImproperProp[4] c_ImproperProp[5] c_ImproperLocal

fix 			COM_Bead all ave/time 1000000 1 1000000 c_CGcom[*] file COM_CG_.txt mode vector
reset_timestep  0
run             8000000
unfix 1
unfix COM_Bead

write_restart   restart.CG
####################################################
# NVT sampling stage
fix             1 all nvt temp 300 300 100
thermo_style    custom step temp press ke pe enthalpy vol density
thermo          10
reset_timestep  0
dump            1 all atom 1000 CG.lammpstrj
run             200000