1cgh: 100ps MD
 &cntrl
    imin = 0, irest = 1, ntx = 7,
    ntb = 2, pres0 = 1.0, ntp = 1,
    taup = 2.0,
    cut = 10, ntr = 0,
    ntc = 2, ntf = 2,
    tempi = 300.0, temp0 = 300.0,
    ntt = 3, gamma_ln = 1.0,
    nstlim = 50000, dt = 0.002,
    ntpr = 100, ntwx = 500, ntwr = 1000
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