input.run.lammps

# Bulk TIP4P/2005 water system
###############	variables
variable	pre equal 1 # desired pressure (Atm)
variable	tem equal 293.15 # desired temperature (K)
############### main parameters
units		real # style of units (A, fs, Kcal/mol)
atom_style	full # molecular + charge
bond_style	harmonic
angle_style	harmonic
boundary	p p p # periodic boundary conditions
pair_style  	lj/cut/tip4p/long 1 2 1 1 0.1546 10 # cut-off 1 nm
kspace_style	pppm/tip4p 1.0e-4
pair_modify	mix arithmetic tail yes # eij = sqrt(ei*ej), dij = 0.5*(di+dj)
############### import positions and parameters
read_data	equilibrium.lammps
include 	PARM.lammps
############### groups # descriptions
group		wat type 1 2 # bulk water
group		nacl type 3 4 # na cl
############### dynamics
timestep	2 # (fs)
fix		myshk wat shake 1.0e-5 200 0 b 1 a 1 # shake with increased precision
fix		mynve all nve 
############### output 
#dump		dp1 all xtc 50 run.xtc # print every 0.1 ps
thermo		1000 
############### run 
run		1000000 # 2 ns