Initial Equilibration after Solvent Min and Heating
NPT Stage
Hold at 300K and 1 atm for 190 ps

&cntrl
! Run Control
  imin = 0,			! Flag to run minimization
  nstlim = 190000,		! Number of MD steps
  dt = 0.001,			! 0.001 ps time step (1 fs)

! Input_Output Control
  ntx = 5,			! Read coordinates and/or velocities
  ntpr = 10000,			! Every ntpr steps, print human-readable energy info
  ntwx = 10000,			! Every ntwx steps, print coordinates to mdcrd file
  ntwr = 10000,                 ! Every ntwr steps, print coordinates to restart file
  irest = 1,			! Do not restart simulation, ignore velocities, step count = 0
  ioutfm = 1,                   ! Binary NetCDF trajectory (not ASCII - can't be viewed by vim)

! Restraints
  ntr = 1,				! Flag for restraining specified atoms
  restraint_wt = 50.0,			! Restraint weight (in kcal/mol-A2) for pos
  restraintmask = '!@H= & !:NA,CL,MG,WAT', ! (restrain only solute)


! Temperature Control
  ntt = 3,			! Sets the thermostat to be used, 3 = Langevin dynamics
  gamma_ln = 5.0,		! Collision frequency for Langevin dynamics
  ig=-1,			! Sets pseudo-random seed to be based on wallclock
  temp0 = 298.0,		! Reference temperature

! Pressure Control
  ntp = 1,			! Isotropic position scaling
  barostat = 1,			! Berendsen (default)
  pres0 = 1.0,			! Reference pressure (in bar)
  taup = 1.0,			! Pressure relaxation time

! Miscellaneous
  cut = 12.0,			! Non-bonded interaction cutoff (in A)
  nmropt = 1,			! Anything in the &wt section will be read
  nscm = 100                    ! COM motion removal intervals

! Periodic Boundary Conditions
  ntb = 2,			! Sets pbc, 0=none, 1=const_V, 2=const_P
  iwrap = 0,			! Wrapping 1=ON and 0=OFF 

! SHAKE
  ntc = 2,			! Sets SHAKE to contrain Hs
  ntf = 2,			! Omit bond interactions involving Hs (use with ntc = 2)
/
&wt type = 'DUMPFREQ', istep1 = 10000, /
&wt type='END' /
DISANG=restrnt.disang
DUMPAVE=restrnt.dumpave
LISTOUT=POUT
LISTIN=POUT