md_pme.mdp

continuation          =  yes
constraints           =  all-bonds
constraint-algorithm  =  lincs
integrator            =  md
dt                    =  0.002
nsteps                =  500000
nstcomm               =  1
;
; Output control.
;
nstxout         = 250
nstvout         = 0
nstenergy       = 250
nstxtcout       = 250
nstcalcenergy   = 250
;
nstlist        =  5
ns_type        =  grid
cutoff-scheme  =  Verlet
rlist          =  1.4
rcoulomb       =  1.4
rvdw           =  1.4
coulombtype    =  cut-off
vdwtype        =  cut-off
pbc            =  xyz
;
; Berendsen temperature coupling is on
;
Tcoupl   =  v_rescale
tau_t    =  0.10
tc_grps  =  system
ref_t = 90.13
; Isotropic pressure coupling is now on
Pcoupl           =  Berendsen
Pcoupltype       =  isotropic
tau_p            =  0.5
compressibility  =  4.5e-5
ref_p = 10.79
gen_vel          =  no