prod.in
 &cntrl
    imin = 0, nstlim = 100000, dt = 0.001000,
    irest = 1, ntx = 5,
    ntt = 3, gamma_ln=2.0, tempi = 300, temp0 = 300.0, ig = -1,
    ntp = 1, pres0 = 1.0, taup = 2.0,
    ntb = 2,
    ntc = 1, ntf = 1,
    ioutfm = 1, iwrap = 1,

    ntwe = 1000, ntwx = 2000, ntpr = 10000, ntwr = 50000,

    icfe = 1, ifsc = 1, clambda = 0.9, scalpha = 0.5, scbeta = 12.0,
    timask1 = ':L1', timask2 = ':L2',
    scmask1 = ':L1@C12,C13,N5,O2,O3,H5,H6,H7', scmask2 = ':L2@C12,C13,S1,O2,O3,H5,H6'
  /
    &ewald
  /
