define = -DFLEXIBLE
integrator = cg ; steep

nsteps = 200
constraints = none

emtol = 10.0
emstep = 0.01 ; used with every steep
nstcgsteep = 1000 ; do  steep every 10 steps of cg
nbfgscorr = 10

coulombtype = PME
nstxout = 1 ; write coords every # step
optimize_fft = yes