title                    = MD simulation of dilution series [EMI]X
;Equilibration at 300K
;Total simulation time: 20 ps
;Preprocessor
cpp			 = /lib/cpp
;Run control: A leap-frog algorithm for integrating Newton's equations. 
integrator		 = md
:time step in femtoseconds 
dt			 = 0.001
;number of steps
nsteps  		 = 500000
;frequency to write coordinates to output trajectory file
nstcomm             =  1                        ; reset c.o.m. motion
nstxout 		 = 250
;frequency to write velocities to output trajectory file
nstvout 		 = 1000
;frequency to write energies to log file
nstlog  		 = 250
;frequency to write energies to energy file
nstenergy		 = 250
;group(s) to write to energy file 
energygrps		 = System  
;Frequency to update the neighbor list (and the long-range forces, 
;when using twin-range cut-off's). 
nstlist 		 = 5
ns_type 		 = grid
;cut-off distance for the short-range neighbor list
;treatment of electrostatic interactions
coulombtype		 = PME
fourierspacing		 = 0.12
pme_order		 = 4
ewald_rtol		 = 1e-5
optimize_fft             = yes 
;treatment of van der waals interactions
vdwtype			 = Cut-off
;Temperature coupling
tcoupl  		 = berendsen
tc-grps 		 = System    
tau_t			 = 0.1    
ref_t			 = 300  
;Pressure coupling
pcoupl  		 = berendsen
pcoupltype		 = isotropic
tau_p			 = 1.0
compressibility 	 = 4.5e-5
ref_p			 = 1.0
;Velocity generation
gen_vel 		 = yes 
gen_temp		 = 300
gen_seed		 = 173529
;No constraints
constraints		 = none
constraint_algorithm	 = lincs
lincs_order		 = 4

;HOUR    2
rlist        = 0.7
rcoulomb     = 0.7
rvdw         = 0.7