minimisation
 &cntrl
   imin = 1, ntmin = 2,
   maxcyc = 10000,
   ntpr = 20, ntwe = 20,
   ntb = 1,
   ntr = 1, restraint_wt = 500,
   restraintmask='!:WAT & !@H=',

   icfe = 1, ifsc = 1, clambda = 0.5, scalpha = 0.5, scbeta = 12.0,
   logdvdl = 0,
   timask1 = ':RGP', timask2 = ':UNK',
   scmask1 = ':RGP@H1,HN1,HN2', scmask2 = ':UNK@O5,C6,C7,H6,H7,H8,H9'
 /
 &ewald
 / 

