heating
 &cntrl
   imin = 0, nstlim = 100000, irest = 0, ntx = 1,  dt = 0.001,
   ntt = 3, temp0 = 300.0, tempi = 200.0, gamma_ln = 3,
   ntb = 1, tol = 0.00001,
   ntc = 2, ntf = 1,
   ioutfm = 1,ntwe = 0, ntwx = 100, ntpr = 100, ntwr = 500,

   ntr = 1, restraint_wt = 20.00,
   restraintmask='!:WAT & !@H=',

   icfe = 1, ifsc = 1, clambda = 0.00, scalpha = 0.5, scbeta = 12.0,
   logdvdl = 0,
   timask1 = ':C3N', timask2 = '',
   scmask1 = ':C3N', scmask2 = ''
 /
