changes
integrator = steep
# steepest descent integrator
nsteps = 5000
# number of steps
emtol = 100
# tolerance stops minimization when max force is < 10kJ/mol
emstep = 0.01
# step size
niter = 20
# max interations for optimising shell positions
nbfgscorr = 10
# number of correction steps for L-BFGS imimization
cutoff-scheme = Verlet
nstlist = 1
# frequency to update the neighbor list
ns_type = grid
# make a grid in teh box and only check atoms in neighboring grid cells
rlist =1
# cut-off distance for short-range neighbor list in nm
file
;stepest descent
;run control
integrator = steep
nsteps = 10000
emtol = 100
emstep = 0.02
niter = 20
nbfgscorr = 10
;output control
nstlog = 100
nstenergy = 100
;neighbor control
cutoff-scheme = Verlet
pbc = xyz
nstlist = 10
ns_type = grid
rlist =1.2
;electrostatics and vdw
coulombtype = PME
rcoulomb = 1.2
ewald-rtol = 1.0e-5
fourierspacing = 0.15
pme-order = 6
vdwtype = Cut-off
rvdw = 1.2
DispCorr = EnerPres
;temp and pressure
tcoupl = no
pcoupl = no
gen-vel = no
;bond contraints
constraints = h-bonds
constraint-algorithm = LINCS
continuation = no
