minimisation
 &cntrl
   imin = 1, ntmin = 1,
   maxcyc = 50000,
   dx0 = 0.0001,
   ntpr = 1, ntwe = 20,
   ntb = 1,
   ntr = 1, 
restraint_wt = 20.00,  restraintmask = ':1-286@CA,C,N,O,287',
/
