Explicit solvent constant pressure equilibration
 &cntrl
  imin=0, !minimization off
  irest=1,ntx=5, !read coordinates,velocities
  ntpr=10000, !energy information in mdout
  ntwx=10000, !coordinates will be written to trajectory
  nstlim=4000000,!4ns equilibration run
  dt=0.001,
  ntt=3, !langevin dynamics
  gamma_ln=1.0, !collison frequency
  ig=-1,!random number generator
  ntc=1, !bonds involving hydrogen are constrained
  ntf=1, !bond interactions involving H-atoms omitted
  cut=8, !nonbonded cutoff
  ntp=1, !constant pressure
  ntb=2, !when ntp=1
  barostat=2, !MC Barostat
  tempi=300.0, !initial temperature
  temp0=300.0, !final temperature
  iwrap=1, !coordinates written to the restart and trajectory files will be "wrapped" into a primary box.
  ioutfm=1, !netcdf trajectory
  ntr=1, !positional restraint
  restraintmask='@CA,C,N',
  restraint_wt=1.0,

  icfe = 1, ifsc = 1,
  logdvdl = 1,
  ifmbar=1,
  mbar_states=12,
  mbar_lambda=0.00922, 0.04794, 0.11505, 0.20634, 0.31608, 0.43738, 0.56262, 0.68392, 0.79366, 0.88495, 0.95206, 0.99078,
  timask1='@5926,5927,5928,5929,5930,5931,5932,5933,5934,5935,5936,5937,5938,5939,5940,5941,5942,5943,5944,5945,5946,5947,5948,5949,8460',
  timask2='@8450,8451,8452,8453,8454,8455,8456,8457,8458,8459,8463',
  scmask1='@5926,5927,5928,5929,5930,5931,5932,5933,5934,5935,5936,5937,5938,5939,5940,5941,5942,5943,5944,5945,5946,5947,5948,5949',
  scmask2='@8450,8451,8452,8453,8454,8455,8456,8457,8458,8459',
  crgmask='@8463',
  clambda = 0.5,
 /
 &wt TYPE='END' /