# overcharging of a dendrimer  in tetravalent salt solutions

echo                 screen
units                lj
dimension            3
boundary             p p p
neighbor             0.3 bin 
neigh_modify         every 1 delay 3 check yes 
atom_style           full 
bond_style           fene/expand
special_bonds        0.0 1.0 1.0
timestep	           0.0025

read_restart         equ.2

group                ddrm molecule 1
group                tetras type 4

#  interaction

bond_coeff           1  30.0 1.5  1.0  1.0  0.0
pair_style           hybrid/overlay  lj/cut 1.12246  coul/long 6.0
pair_coeff           1*3    1*3   lj/cut  1.0 1.0 
pair_coeff           1*3    4     lj/cut  1.0 1.0 
pair_coeff           4      4     lj/cut  1.0 1.0
pair_coeff           2*4    2*4   coul/long

#Lb = 3.0 & T = 1.2
dielectric           0.277777778 
pair_modify          shift yes
kspace_style	       pppm 0.00001
kspace_modify        order 6
#  relaxation

#reset_timestep       0

#  for steady state

restart              500  equ.1  equ.2

fix                  1  all  nve
fix                  2  all  langevin   1.2  1.2  0.1  8997959
fix                  3 ddrm  gyration 1000 gyr_ddrm.txt
thermo               100
run                  3000000
write_restart        restart.equ
unfix                3

#  for collecting data
fix                  2  all  langevin   1.2  1.2  0.5  8997989
fix                  3 ddrm  gyration 1000 gyr_of_ddrm.txt
dump                 xyz all custom 1000 *  tag  mol type q x y z ix iy iz
dump_modify          xyz flush yes
run                  5000000
write_restart        restart.equ