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
}

amber              on
parmfile           system.parm
ambercoor          system.crd
bincoordinates     win11_262.coor
extendedSystem     eq.xsc

set outputname     md.1
outputName          $outputname

firsttimestep      0

wrapWater	    on
wrapAll             on

set temperature    310
temperature         $temperature

exclude             scaled1-4
1-4scaling          0.83333
switching           off
cutoff              10.

timestep            2.0  ;# 2fs/step (only if needed to finish quickly)
rigidBonds          all
fullElectFrequency  2  
stepspercycle       10

PME                 yes
PMEGridSpacing      1.0

langevin            on    ;# do langevin dynamics
langevinDamping     1     ;# damping coefficient (gamma) of 5/ps
langevinTemp        $temperature
langevinHydrogen    off    ;# don't couple langevin bath to hydrogens

useGroupPressure      yes
useFlexibleCell       no
useConstantArea       no

langevinPiston        on
langevinPistonTarget  1.01325 ;#  in bar -> 1 atm
langevinPistonPeriod  200.
langevinPistonDecay   50.
langevinPistonTemp    $temperature

restartfreq         1000     ;# 1000steps = every 1ps
dcdfreq             5000
xstFreq             1000
outputEnergies      1000
outputPressure      1000

colvars              on
colvarsConfig        colvars.tcl

run 			75000