# Matrim_equil
clear
units		        real
boundary             p p p
atom_style	        full
#package gpu 1

#FORCE FIELD

pair_style        buck/coul/long 15
kspace_style ewald 1.0e-4

#pair_modify 	    mix arithmetic
special_bonds     amber
pair_modify shift yes

bond_style      	harmonic
angle_style    	harmonic
dihedral_style 	harmonic
improper_style 	cvff

#dataorrestart
read_data ethane.data
#PairParameters

pair_coeff * * 0.228384144 3.81 0.5
#Neighbor
neighbor	       2.0 bin
neigh_modify       every 1 delay 4 check yes page 100000000 one 100000
velocity all create 360.0 4928459 rot yes dist gaussian

variable 	Press equal press
variable	zFactor equal "press*vol*0.0101325/(1.3806488*temp*500)"



#GROUP
thermo_style custom step elapsed time cpuremain temp press pe ke etotal evdwl ebond ecoul vol density v_zFactor
#thermo_modify temp myTemp 
thermo 5000

dump  1  all custom 10000 equilib-0.lammpstrj id type x y z ix iy iz vx vy vz
#ISOTHERM PART
neighbor	        2.0 bin
fix 2 all nve 
run 10000