input.lammps

# LAMMPS input file

variable	tem equal 300
variable	frc equal 2e-4 # force to be applied to the water molecule

units		real
atom_style	full
bond_style	harmonic
angle_style	harmonic
dihedral_style	opls
improper_style	harmonic
boundary	p p p
pair_style  	lj/cut/tip4p/long 1 2 1 1 0.105 10.0
kspace_style	pppm/tip4p 1.0e-4
pair_modify	mix arithmetic tail yes
special_bonds	lj/coul 0.0 0.0 0.5 angle yes

read_data	data.lammps
include 	PARM.lammps

group		wat type 1 2
group		Car type 3

fix		myshk wat shake 1.0e-4 200 0 b 1 a 1
fix		mynve all nve

compute 	ctN wat temp/partial 0 1 1 # only thermalise the water using ddl normal to the direction of the flow
fix		myber1 wat temp/berendsen ${tem} ${tem} 100
fix_modify	myber1 temp ctN

compute 	ctM Car temp
fix		myber2 Car temp/berendsen ${tem} ${tem} 100
fix_modify	myber2 temp ctM

fix 		kick wat addforce ${frc} 0.0 0.0

fix 		mymum Car momentum 1 linear 1 1 1
fix 		myrec Car recenter NULL NULL INIT

dump		dp1 all atom 1000 dump.lammpstrj

timestep	2.0
thermo		1000
run		50000