MD of 1fl0, replicate 1, run 31
Created 2017-07-09 00:04:46
 &cntrl
  ! Barostat method. Berendsen (1) or Monte Carlo (2)
  barostat=1,
  ! number of timesteps
  nstlim=5000000,
  ! name of water hydrogen 1
  HWTNM1='HW1',
  ! name of water hydrogen 2
  HWTNM2='HW2',
  ! Target temperature
  temp0=298.15,
  ! Target pressure in bar
  pres0=1.0,
  ! Wrap molecules back into box (1) or not (0)
  iwrap=1,
  ! contrain length of bonds involving hydrogen
  ntc=2,
  ! Random number generator seed
  ig=134108,
  ! Force cutoff for short range nonbonded forces in Angstroms
  cut=14.0,
  ! Write summary to mdout every ntpr steps
  ntpr=1000,
  ! Run MD (0) minimization (1) trajectory (2)
  imin=0,
  ! Write binary files (2) or ASCII (1)
  ntxo=2,
  ! Name of water residues
  WATNAM='H2O',
  ! Use fast water algorithm (0) or not (4)
  jfastw=0,
  ! SHAKE tolerance
  tol=1e-05,
  ! compressibility in 1e-6 bar^-1
  comp=45.75,
  ! Read velocities as well as coordinates (5) or not (1)
  ntx=5,
  ! Timestep factor for multiple timesteps
  nrespa=1,
  ! Output forces every ntwf steps
  ntwf=0,
  ! Output energies every ntwf steps
  ntwe=1000,
  ! Pressure setting: NVT (0), isotropic NPT (1), anisotropic NPT (2), semiisotropic NPT (3)
  ntp=1,
  ! Initial temperature (only if velocity no set in input files)
  tempi=298.15,
  ! Thermostat method. 1 for Berendsen
  ntt=1,
  ! Thermostat time constant in ps
  tautp=0.1,
  ! Output velocities every ntwv steps
  ntwv=40000,
  ! Timestep
  dt=0.001,
  ! no periodicity (0), constant volume (1) or constant pressure (2)
  ntb=2,
  ! Output coordinates every ntwx steps
  ntwx=4000,
  ! Selectively omit certain bonded interactions. 2 to omit bonds involving H
  ntf=2,
  ! name of water oxygens
  OWTNM='OW',
  ! Output coordinates and velocities in ASCII (0) or binary (1)
  ioutfm=1,
  ! Remove center of mass motion every nscm steps
  nscm=1000000,
  ! pressure relaxation time in ps
  taup=0.5,
  ! Start time
  t=0,
  ! Restart the simulation with velocity info (1) or not (0)
  irest=1,
 &end
 &ewald
  ! apply continuum correction to vdw forces (1) or not (0)
  vdwmeth=0,
  ! undocumented flag to turn off PME. Does not work on GPUS
  use_pme=1,
  ! Approach to use for switching function of coloumb forces: 1 for cubic spline. 6 for IPS (see manual) other options not available in parallel simulations
  eedmeth=1,
  ! skin distance for neighbour lists
  skinnb=2,
 &end
