title               =  IT-Simulationen. NVT, Ensamble
integrator	    =  md
dt		    =  0.001
nsteps		    = 200000
nstxout             = 1000
nstvout             = 1000
nstlog		    = 1000
comm_mode	    = None
nstlist             = 10
ns_type             = grid
pbc                 = xyz
rlist               =  0.9			 cut-off for ns
coulombtype	    = Cut-off
epsilon_r   	    = 1.0			;
rvdw                =  0.9		; cut-off for vdw
rcoulomb            =  0.9		; cut-off for coulomb
DispCorr            = no		; eventuell nicht so klasse
tcoupl              = berendsen
ref_t		    =   300
tc-grps		    =  System
tau_t		    =  0.1  
pcoupl              = no
gen_vel             =  yes			; generate initial velocities
gen_temp            =   300		; initial temperature
constraints	    = all-angles
constraint_algorithm = shake
free_energy        = yes
delta_lambda       = 0
sc_alpha           = 1.51
sc_sigma           = 0.3
init_lambda = 0.1  ;Parametereintrag automatisch generiert