MD production
 &cntrl
    imin = 0, nmropt = 1, ntx = 5, irest = 1,
    igb = 0, ntb = 2, ntpr = 1000, ntwx = 1000,
    cut = 9.0, ioutfm=1, ntxo=2,
    tempi = 300.0, temp0 = 300.0,
    ntt = 1, tautp = 1.0,
    ntp = 1, taup = 1.0,
    nstlim = 500000, dt = 0.002,
    ntc = 2, ntf = 2, tol = 0.00000001,
    ntwr = 1000, nscm = 2500,
    iwrap = 0,

 &end
&wt type='END' /
DISANG=sys.mr
