###
#

structure          zif8.psf
coordinates        zif8.pdb

cellBasisVector1   16.993 0 0
cellBasisVector2   0 16.993 0
cellBasisVector3   0 0 16.993

set temperature    300
set outputname     test

firsttimestep      0

paraTypeCharmm      on
parameters          ff.inp
temperature         $temperature

# Force-Field Parameters
exclude             scaled1-4
1-4scaling          0.833
cutoff              14.0

Pme                 on
PMEGridSpacing      1.0

switching           on
switchdist          12.0
pairlistdist        16.0

# Integrator Parameters
timestep            1.0  ;# fs/step
nonBondedFreq       1
fullElectFrequency  1
stepsPerCycle       20

# Constant Temperature Control
langevin            on
langevinDamping     10.0
langevinTemp        $temperature
langevinHydrogen    on

# Constant pressure control
LangevinPiston     on
LangevinPistonTarget 1.0
LangevinPistonPeriod   200
LangevinPistonDecay    100
LangevinPistonTemp     300



outputName          $outputname
dcdfreq             1

#minimize            100