Single-point energy evaluation
 &cntrl
  nstlim = 0, dt=0.002, 
  ntb=0,
  igb=2, cut=999.0, rgbmax=999.0,
  ntt=3, tempi=300.0, temp0=300., gamma_ln=95.,
  ntc=2, ntf=2, tol=0.00000001, 
 &end