set MOL popc-water

set temp 310
set xbox 70
set ybox 70
set zbox 94

structure ${MOL}.psf 
coordinates ${MOL}.pdb 
temperature 0 
parameters par_all27_prot_lipid.prm 
paraTypeCharmm on

outputEnergies  100
outputTiming    100
xstFreq         100
dcdFreq         500
wrapAll         on
#wrapNearest     on

## CHECK TO SEE IF SHAKE SHOULD BE USED

#rigidbonds      all
timestep        1
nonBondedFreq   1
fullElectFrequency 1
stepsPerCycle   20

exclude         scaled1-4
1-4scaling      1.0
switching       on
switchDist      10
cutoff          12
pairlistdist    14

cellBasisVector1        $xbox   00.00   00.00
cellBasisVector2        00.00   $ybox   00.00
cellBasisVector3        00.00   00.00   $zbox

cellOrigin -0.58 -0.78 0.056

Pme             on
PmeGridsizeX    60
PmeGridsizeY    60
PmeGridsizeZ    96

constraints     on
consRef         ${MOL}-cons1.pdb
consKFile       ${MOL}-cons1.pdb
consKCol        B

#########################################
# PRESSURE AND TEMPERATURE CONTRON
#########################################

# temperature
langevin                on
langevinDamping         5
langevinTemp            $temp
langevinHydrogen        no

useflexiblecell 	yes
langevinPiston          on
langevinPistonTarget    1.01325
langevinPistonPeriod    100
langevinPistonDecay     50
langevinPistonTemp      $temp

binaryoutput    off
outputname      ${MOL}-equil

# THIS WILL ENABLE ENTERING SCRIPTING MODE
minimize 0	

langevinPiston  off

minimize 2000
