A NPT simulation for common production-level simulations
 &cntrl
    imin=0,        ! No minimization
    nstlim = 11000000,
    irest = 0,
    ntx = 5,

    ! igamd = 3, iE = 1, irest_gamd = 0,
    ! ntcmd = 1000000, nteb = 8000000, ntave = 200000,
    ! ntcmdprep = 200000, ntebprep = 800000,
    ! sigma0P = 6.0, sigma0D = 6.0

    ! Temperature control
    ntt=3,         ! Langevin dynamics
    gamma_ln=1.0,  ! Friction coefficient (ps^-1)
    temp0=300,   ! Target temperature

    ! Potential energy control
    cut=12.0,      ! nonbonded cutoff, in Angstroms
    fswitch=10.0,  ! Force-based switching


    ! MD settings
    dt=0.002,      ! time step (ps)

    ! SHAKE
    ntc=2,         ! Constrain bonds containing hydrogen
    ntf=1,         ! Do not calculate forces of bonds containing hydrogen

    ! Control how often information is printed
    ntpr=1000,     ! Print energies every 1000 steps
    ntwx=50000,    ! Print coordinates every 50000 steps to the trajectory
    ntwr=10000,    ! Print a restart file every 10K steps (can be less frequent)
!   ntwv=-1,       ! Uncomment to also print velocities to trajectory
!   ntwf=-1,       ! Uncomment to also print forces to trajectory
    ntxo=2,        ! Write NetCDF format
    ioutfm=1,      ! Write NetCDF format (always do this!)

    ! Wrap coordinates when printing them to the same unit cell
    iwrap=1,

    ! Constant pressure control.
    barostat=1,    ! MC barostat... change to 1 for Berendsen
    ntp=1,         ! 1=isotropic, 2=anisotropic, 3=semi-isotropic 
    pres0=1.0,     ! Target external pressure, in bar

    ! Set water atom/residue names for SETTLE recognition
    watnam='WAT',  ! Water residues are named WAT
    owtnm='O',     ! Water oxygens are named O
    
    ! LiGaMD3 parameters
    
    igamd = 28, iE = 1, irest_gamd = 0,
    ntcmd = 1000000, nteb = 10000000,
    ntave = 200000, ntcmdprep = 400000,
    ntebprep = 400000, sigma0P = 6.0,
    sigma0D = 6.0, sigma0B=6.0,
    iEP=1,iED=1,iEB=1,
    bgpro2atm=1,edpro2atm=2803,
    gti_cpu_output = 0, gti_add_sc = 1,
    icfe = 1,
    ifsc = 1,
    timask1 = ':186',
    scmask1 = ':186',
    timask2 = '',
    scmask2='',
    
 /

 &ewald
    vdwmeth = 0,
 /