# PLA_equil


variable nbCutoff equal 11.95

variable Npair   equal 1001
variable Nbonds  equal 1001
variable Nangles equal 181
variable Ndihedral equal 360


units          real
atom_style     molecular
boundary       p p p 

read_data      pure_2000.data


mass 1 73.070
mass 2 72.064
mass 3 89.07


####### CG Forcefield #####################################################
pair_style table spline ${Npair}
pair_coeff 1 1 pairs.dat un22 ${nbCutoff}
pair_coeff 1 2 pairs.dat un22 ${nbCutoff}
pair_coeff 1 3 pairs.dat un22 ${nbCutoff}
pair_coeff 2 2 pairs.dat un22 ${nbCutoff}
pair_coeff 2 3 pairs.dat un22 ${nbCutoff}
pair_coeff 3 3 pairs.dat un22 ${nbCutoff}


bond_style table spline ${Nbonds}
bond_coeff 1  bonds.dat ub22
bond_coeff 2  bonds.dat ub22
bond_coeff 3  bonds.dat ub22


angle_style table spline ${Nangles}
angle_coeff 1 angles.dat ua222
angle_coeff 2 angles.dat ua222
angle_coeff 3 angles.dat ua222

dihedral_style table spline ${Ndihedral}
dihedral_coeff 1 dihedral.dat ut2222
dihedral_coeff 2 dihedral.dat ut2222
dihedral_coeff 3 dihedral.dat ut2222


special_bonds lj 0.0 0.0 1.0
pair_modify shift yes

##########################################################################


# Timestep setting
timestep       10

# On-the-fly calculations of thermodynamics
thermo         1000
thermo_style   custom step time temp density lx ly lz
thermo_modify  line multi lost error flush yes

velocity all create 400.0 4928459 rot yes dist gaussian


# Start dumping data

dump           1 all atom 10000 cg.lammpstrj

dump 2 all custom 10000 traj.lammpstrj id type mol xu yu zu 
dump_modify 2 sort id

# Minimize total PE
min_style       cg
min_modify      dmax 0.0001
minimize        0.0 1.0e-4 10000 10000

# Start an NVT equilibration
fix 		   1 all nvt temp 400.0 400.0 500.0
run			   1000000
unfix 		   1


# Start an NPT equilibration
fix 		   1 all npt temp 400.0 400.0 500.0 iso 1.0 1.0 1000.0
run			   1000000
unfix 		   1