proc get_first_ts { xscfile } {
  set fd [open $xscfile r]
  gets $fd
  gets $fd
  gets $fd line
  set ts [lindex $line 0]
  close $fd
  return $ts
}
#############################################################
## JOB DESCRIPTION                                         ##
#############################################################
#
# First equilibration .conf file 
#
#############################################################
## ADJUSTABLE PARAMETERS                                   ##
#############################################################
set inputname  min-nocons 
set outputname prod_01 

set temperature    300
cosAngles          on

structure 	 sim.psf
coordinates	 sim.pdb

bincoordinates  $inputname.restart.coor
binvelocities   $inputname.restart.vel
extendedSystem  $inputname.restart.xsc
COMMotion       yes

set firsttime [get_first_ts $inputname.restart.xsc]
firsttimestep   $firsttime
 
#############################################################
## SIMULATION PARAMETERS                                   ## 
#############################################################

# Input
paraTypeCharmm	    on
parameters          pace-reopt.prm
parameters          martini_v2.0_lipids.prm
parameters          martini_v2.0_ions.prm


# Force-Field Parameters
exclude             scaled1-4
1-4scaling          1.0
cutoff              12.0
switching           on
switchdist          9.0
pairlistdist        12.0
dielectric          15.0
martiniSwitching    on

pairlistShrink      0.0
pairlistGrow        0.0
pairlistTrigger     0.0



# Integrator Parameters
timestep            5.0
nonbondedFreq       1 
stepspercycle       10
pairlistsPerCycle   1



# Constant Temperature Control
langevin            yes    ;# do langevin dynamics
langevinDamping     0.2      ;# damping coefficient (gamma) of 1/ps
langevinTemp        $temperature
langevinHydrogen    on    ;# don't couple langevin bath to hydrogens

# Periodic Boundary Conditions
if {0} {
cellBasisVector1  45.0   0      0 
cellBasisVector2   0       45.0  0
cellBasisVector3   0       0      45.0 
cellOrigin        0.0   0.0  0.0 
}
wrapAll             on

# Constant Pressure Control (variable volume)
useGroupPressure      no
useFlexibleCell       no 
useConstantArea       no
useConstantRatio      no

langevinPiston        yes
langevinPistonTarget  1.01325 ;#  in bar -> 1 atm
langevinPistonPeriod  100.  #usually 2000 for RBCG
langevinPistonDecay   50.  #usually 1000 for RBCG
langevinPistonTemp    $temperature

# Output
outputName          $outputname
restartfreq          5000   
dcdfreq              5000
xstFreq              5000
outputEnergies       10000
outputPressure       10000






#############################################################
## EXECUTION SCRIPT                                        ##
#############################################################

run 1000000000