boundary	p p p
processors	1 1 1
units		real
dimension	3
atom_style	full
kspace_style	pppm/tip4p 1.0e-6
pair_style	lj/cut/tip4p/long 1 2 1 1 0.1577 0.4
bond_style	harmonic
angle_style	harmonic
pair_modify	mix arithmetic

read_data "test.txt"

pair_coeff	1 1      0.2108031       3.1668     # O_3
pair_coeff	2 2      0	         0	    # H___b
pair_coeff	3 3      0.3262428       3.7300     # C_3
pair_coeff	1 3	 0.2621893       3.4000     # O_C

bond_coeff	1     554.1349      0.9572      # O_3 H___b

angle_coeff	1     55   104.52   # X O_3 X

group water	type   2   3
group methane   type   1

fix 	fShakebond water shake 0.0001 100 0 b 1 a 1

variable dumpFrequency equal 300

compute methaneMsd methane msd com yes
compute waterMsd water msd com yes


timestep        1.0e-4

thermo          1
thermo_style	custom step time etotal ke temp pe ebond eangle evdwl ecoul elong press density lx ly lz pxx pyy pzz pxy pxz pyz c_waterMsd[4] c_methaneMsd[4]
thermo_modify	lost warn

dump            config all custom 10000 first.relax.* id element type q x y z vx vy vz
dump		dump1 all xyz 10000 dump.nt.*
dump            dump2 all atom 10000 dump.lammpstrj
dump            movie  all  dcd  1000  movie.nt.relax.nvt.dcd
#
variable        pe      equal pe
variable        etotal  equal etotal
variable        lx      equal lx
variable        ly      equal ly
variable        lz      equal lz
#
#fix            1 all nvt temp 300.0 300.0 0.1
#fix		2 all momentum 1 linear 1 1 1
#fix		3 all ave/time 1000 1 1000 c_thermo_temp v_pe v_etotal v_lx v_ly v_lz file thermo.relax.nvt.dat
fix 		4 water npt temp 273.0 273.0 1000.0 iso 125.86 125.86 1000.0
restart         100000 rst.relax.nvt
run             1000000