cpp                 =  /lib/cpp
integrator          =  md
tinit               =   2800.000
dt                  =      0.001
nsteps              = 100000
nstcomm             =      1
nstxout             =      0
nstvout             =      0
nstfout             =      0
nstxtcout           =      0; 5  ;10
xtc-precision       =   1000 ;NAO MEXER!
nstlog              =     10
nstenergy           =     10
nstlist             =      5
energygrps          =  System
ns_type             =  grid

; Constraints use is:
;constraints         =  none
constraints         =  all-bonds
;constraint_algorithm = lincs
constraint_algorithm = shake

;Treatment of Vdw and Elctrostatics:
vdwtype             =  cut-off
DispCorr            =  EnerPres
rlist               =  1.30
rvdw                =  1.30
coulombtype         =  PME
rcoulomb            =  1.30
fourierspacing      =  0.1
pme_order           =  4
ewald_rtol          =  1e-05
optimize_fft        =  yes

; Temperature coupling is:
Tcoupl              =  nose-hoover
tau_t               =  0.03
tc-grps             =  System
ref_t               =  298.15

; Pressure coupling is:
Pcoupl              =  Parrinello-Rahman
pcoupltype          =  isotropic
tau_p               =  2.500
compressibility     =  4.5e-5
ref_p               =  1.01325 ;bar == 1. atm

; Generate velocites at 298K is:
gen_vel             =  no
gen_temp            =   98.15
;gen_seed            =  173529
gen_seed            =  12041979