minimisation
 &cntrl
   imin = 1, ntmin = 2,
   maxcyc = 50000,
   dx0 = 0.0001
   ntpr = 1000, ntwe = 20,
   ntb = 1,
   ntr = 1, restraint_wt = 50.00,
   restraintmask='!:WAT & !@H=',

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

