title			 = Rv1712
cpp			 = /usr/bin/cpp ; location of cpp on SGI
define                   = -DFLEXIBLE
constraints 		 = none
integrator               = cg
dt			 = 0.002 ; ps !
nsteps                   = 3000
nstenergy	         = 1		; Write energies to disk every nstenergy steps
energygrps	         = System	; Which energy group(s) to write to disk
nstlist                  = 10 ; do a steep every 10 steps of cg
coulombtype              = PME ; Use particle-mesh ewald
ns_type                  = grid
rlist                    = 0.9
rcoulomb                 = 0.9
rvdw                     = 0.9
fourierspacing		 = 0.12
fourier_nx		 = 0
fourier_ny               = 0
fourier_nz               = 0
pme_order                = 4
ewald_rtol               = 1e-5
optimize_fft             = yes
pbc		         = xyz		; Periodic Boundary Conditions (yes/no)
;
;	energy minimising stuff
;
emtol                    = 1000.0
emstep                   = 0.01 ; used with conjugate gradient