;================== run control ===================================
integrator		= md
tinit			= 0 
dt			= 0.002		; time step [ps]
nsteps			= 10000000	; number of steps
comm_mode		= Linear	; Remove center of mass translation
nstcomm			= 10		; reset c.o.m. motion

;================== Output control ===================================
nstxout			= 1000		; write coords
nstvout			= 1000		; write velocities
nstfout			= 0		; do NOT write forces 

nstlog			= 1000		; print to logfile
nstenergy		= 1000

nstxtcout		= 1000		; write coords to xtc-trajectory file
xtc-precision		= 1000

;================== Neighborsearching and short-range nonbonded interactions
nstlist			= 10		; update pairlist
ns_type			= grid		; pairlist method    
pbc			= xyz		; periodic boundary conditions
rlist			= 1.3		; cut-off for neighborsearching - rlist >= rvdw+ (0.1 till 0.3)

;================== Electrostatics
coulombtype		= PME
rcoulomb		= 1.3		; cut-off for coulomb - rcoulomb = rlist
fourierspacing		= 0.112 ; nm
pme_order		= 4
ewald_rtol		= 1e-05
optimize_fft		= no
epsilon_surface		= 0

;================== dispersion correction
dispcorr		= EnerPres

;================== Van der Waals
vdw-type		= shift	; switch
rvdw_switch		= 0.9
rvdw			= 1.0		; cut-off for vdw

;================== OPTIONS FOR WEAK COUPLING ALGORITHMS ===============
Tcoupl			=  v-rescale		; temperature coupling (v-rescale)
tc-grps			=  System 
ref_t			=  298.15 
tau_t			=  1.0
Pcoupl			=  berendsen	; pressure bath (berendsen)
Pcoupltype		=  isotropic	; pressure geometry
tau_p			=  1.0		; p-coupoling time
compressibility		=  4.5e-5           
ref_p			=  1.01325 

;================== GENERATE VELOCITIES FOR STARTUP RUN =================
gen_vel			=  yes		; generate initial velocities
gen_temp		=  298.15	; initial temperature
gen_seed		=  -1		; random seed
continuation		=  no		; since we came from nvt simulation

;================== OPTIONS FOR BONDS ===================================   
constraints		= h-bonds
constraint_algorithm	= lincs
shake_tol		= 0.00001
lincs_order		= 4
lincs_warnangle		= 30
morse			= no
lincs_iter		= 2