Solute Equilibration Heating Stage with 25 kcal weight
NVT
Heat from 0 to 300 K for 600 ps (i.e. 2ps/K), then hold at 300 K for 1ns

&cntrl
! Run Control
  imin = 0,			! Flag to run minimization
  nstlim = 1600000,		! Number of MD steps (600ps for heating, hold at temp for 1 ns) 
  dt = 0.001,			! 0.001 ps time step (1 fs)
  vlimit = 20,

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

! Restraints
  ntr = 1,                              ! Flag for restraining specified atoms
  restraint_wt = 25.0,                  ! Restraint weight (in kcal/mol-A2) for positional
  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 = 300.0,		! Sets ref temp for all steps not controlled by nmropt

! 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 = 1,			! Sets pbc, 0=none, 1=const_V, 2=const_P
  iwrap = 0,			! Makes sure wrapping is off for crystal simulations

! SHAKE
  ntc = 2,			! Sets SHAKE to contrain Hs
  ntf = 2,			! Omit bond interactions involving Hs (use with ntc = 2)
/
&wt
 TYPE='TEMP0',
 ISTEP1=0, ISTEP2=600000,
 VALUE1=0.0, VALUE2=300.0,
/
&wt type = 'DUMPFREQ', istep1 = 10000, /
&wt type='END' /
DISANG=restrnt.disang
DUMPAVE=restrnt.dumpave
LISTOUT=POUT
LISTIN=POUT