; Run parameters
integrator	= md-vv		; 
nsteps		= 2000000		;
dt		= 0.002		; 2 fs
constraints     =  none

; Output control
nstxout		= 100		; save coordinates every 0.2 ps
nstvout		= 100		; save velocities every 0.2 ps
nstenergy	= 100		; save energies every 0.2 ps
nstlog		= 100		; update log file every 0.2 ps
ns_type		= grid		; search neighboring grid cells
nstlist		= 5		; 10 fs
rlist		= 1.0		; short-range neighborlist cutoff (in nm)
rcoulomb	= 1.0		; short-range electrostatic cutoff (in nm)
rvdw		= 1.0		; short-range van der Waals cutoff (in nm)
; Electrostatics
coulombtype	= PME		; Particle Mesh Ewald for long-range electrostatics
pme_order	= 4		; cubic interpolation
fourierspacing	= 0.15		; grid spacing for FFT
ewald_rtol      = 1e-05
optimize_fft    = yes
; Temperature coupling is on
tcoupl		= nose-hoover	;
tc-grps		= System	;
tau_t		= 0.5		; time constant, in ps
ref_t		= 298 		; reference temperature, one for each group, in K
pbc		= xyz		; 3-D PBC
; Apply long range dispersion corrections for Energy and Pressure
DispCorr        = EnerPres
; Method for doing Van der Waals
vdw-type        = Cut-off
; Non-equilibrium MD stuff
freezegrps               = Cl
freezedim                = Y Y Y