# Intialization
units          real
#dimension      3d
boundary       p p p
atom_style     hybrid ellipsoid full

#kspace_style    pppm 1.0e-4
bond_style      class2
angle_style     class2
dihedral_style  class2
pair_style      gayberne 1 1 2 25

# Atom Definition
#read_data      PEEK_100mono_10chain_GBCG.data
read_restart    PEEK_GBCG.restart

pair_modify tail yes
neighbor       5  bin
neigh_modify    every 10 delay 0 check yes

timestep    0.1
run_style       verlet

# Settings
fix 1 all npt/asphere temp 300 300 10 iso 1 1 100

# Output

#thermo_style   one
thermo_style custom step press temp density etotal pe ke epair ebond eangle edihed
compute 1 all temp/asphere
compute_modify 1 extra 1
compute myquat all property/atom shapex shapey shapez quatw quati quatj quatk
thermo_modify temp 1
thermo         1000

dump 1 all custom 10000 rev_PEEK_GBCG.lammpstrj id x y z c_myquat[1] c_myquat[2] c_myquat[3] c_myquat[4] c_myquat[5] c_myquat[6] c_myquat[7]

# Run the simulation
run            10000
write_restart system.restart
write_data system.data