# rerun with C18H36O2
units real
dimension 3
boundary p p p

atom_style full
bond_style  harmonic 
angle_style harmonic
dihedral_style opls
improper_style cvff

pair_style lj/cut/tip4p/long 14 11 15 23 0.125 9.5 8.5
kspace_style pppm/tip4p 1.0e-4

special_bonds lj/coul 1.0 1.0 1.0

#define box
read_restart  restart.npt.25000000

pair_coeff	1	1	0.06600	3.50000
pair_coeff	2	2	0.06600	3.50000
pair_coeff	3	3	0.06600	3.50000
pair_coeff	4	4	0.10500	3.75000
pair_coeff	5	5	0.06600	3.50000
pair_coeff	6	6	0.06600	3.50000
pair_coeff	7	7	0.06600	3.50000
pair_coeff	8	8	0.03000	2.50000
pair_coeff	9	9	0.01500	2.42000
pair_coeff	10	10	0.03000	2.50000
pair_coeff	11	11	0.00000	0.00000
pair_coeff	12	12	0.17000	3.00000
pair_coeff	13	13	0.21000	2.96000
pair_coeff	14	14	0.16275	3.16435

pair_modify mix geometric

pair_coeff  7   14  0.25500  3.03200
pair_coeff  11  14  0.00000  0.00000

neighbor 2 bin

group wax     type 1 2 4 5 9 12 13

thermo_style custom step temp press density pe etotal lx ly lz
thermo 10000

#compute aggregation
compute agg wax aggregate/atom 5.25
dump 0 wax custom  10000  agg.txt  c_agg

#rerun command
rerun npt_pro.lammpstrj dump x y z vx vy vz ix iy iz box yes