title               = SHAKEBAKE
cpp                 = /usr/bin/cpp ; the c pre-processor
define              = -DFLEXIBLE
constraints         = none
integrator          = steep
dt                  = 0.002     ; ps !
nsteps              = 400
nstlist             =5
ns_type             = grid
rlist               = 0.9
coulombtype         = PME
rcoulomb            = 0.9
rvdw                = 1.4
fourierspacing          = 0.12
fourier_nx        =0
fourier_ny        =0
fourier_nz        =0
pme_order         =4
ewald_rtol        = 1e-5
optimize_fft            = yes
;
;       Energy minimizing stuff
;
emtol  = 1000.0
emstep = 0.01