Protein explicit solvent: 40ps MD with res on protein 
 &cntrl
  imin   = 0,
  irest  = 0,
  ntx    = 1,
  ntb    = 1,
  cut    = 8,
  ntr    = 1,
  ntc    = 2,
  ntf    = 2,
  nscm   = 1,
  tol    =0.000001
  tempi  = 200,
  temp0  = 250.0,
  ntt    = 3,
  ig=-1, ioutfm = 1,
  iwrap = 1,
  gamma_ln = 1.0,
  nstlim = 20000, dt = 0.002
  ntpr = 200, ntwx = 200, ntwr = 2000
 /
Hold the protein and cofactor and ligand fixed with weak restraints
45.0
RES 1 300
END
END
