heating
  &cntrl
    imin = 0, nstlim = 50000, irest = 0, ntx = 1, dt = 0.001,
    nmropt = 1,
    ntt = 3, gamma_ln=2.0, temp0 = 300.0, tempi = 5.0, tautp = 1.0,
    ntb = 1,
    ntc = 1, ntf = 1,
    ioutfm = 1, iwrap = 1,
    ntwe = 1000, ntwx = 1000, ntpr = 1000, ntwr = 5000,

    ntr = 1, restraint_wt = 100.00,
    restraintmask='!:WAT & !@H=',

    icfe = 1, ifsc = 1, clambda = 0.9, scalpha = 0.5, scbeta = 12.0,
    logdvdl = 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
  /

  &wt type='TEMP0', istep1=0, istep2=40000, value1=5, value2=300.0 /
  &wt type='TEMP0', istep1=40001, istep2=50000, value1=300, value2=300.0 /

  &wt type = 'END'
  /

