water md
 &cntrl
    imin=0, ntx=7, ntpr=1, ntwr=50, ntwx=500,
    nscm=5000, irest=1,
    ntf=1, ntc=2, tol=1d-7,
    ntb=1, ntp=0, ntt=0,
    nstlim=50, t=0.0, dt=0.002,
    cut=9.0,
    iwrap=1,
    ifcr=1, crcut=3.0, crin='cr.in', crprintcharges=1
 /
