density equilibration 50 ps
 &cntrl
  imin = 0,	ntx = 1,	irest = 0,
  ntpr = 2500,	ntwr = 10000,	ntwx = 0,
  ntf = 1,      ntc = 2,
  ntb = 2,	cut = 10.0,
  nstlim = 25000,	dt = 0.002,
  temp0 = 300.0,	ntt = 3,	gamma_ln = 5,
  ntp = 1,	pres0 = 1.0,	taup = 2.0,
  icfe=1,	clambda = 0.01,
  ifsc=1,
  crgmask=':REE@C9,C10,H18,H19,O1,O2',
  scmask=':REE@C9,C10,H18,H19,O1,O2',
 &end
