test opls
 &cntrl
  imin=0, irest=0, ntx=1,
  nstlim=10,ntpr=1,ntwx=0,dt=0.001,
  ntf=1,ntc=1,
  ntb=0,igb=1,cut=999.,rgbmax=999.,
  ntt=1,tempi=0.0,temp0=300.0,
 /

