timestep             2.0
numsteps             100000

useConstantArea      no
useflexiblecell      yes
set temperatur       310

structure            ../scr/pure_POPE_for_equil.xplor.psf
parameters           ../lib/par_all36_lipid.prm
paraTypeCharmm       on


# INPUT
coordinates          ../scr/equilibration/equil2.coor
extendedsystem       ../scr/equilibration/equil2.xsc
temperature          310

# OUTPUT
outputenergies       500
outputtiming         500
outputpressure       500  
binaryoutput         no 

outputname           ../scr/equilibration/equil3
restartname          ../scr/equilibration/equil3
restartfreq          500
binaryrestart        yes

XSTFreq              500

dcdfile              ../dcd/equil3.dcd
dcdfreq              500

# CUT-OF
splitpatch           hydrogen
hgroupcutoff         2.8
stepspercycle        8
switching            on
vdwForceSwitching on
switchdist           11.0
cutoff               12.0
pairlistdist         14.0
#LJcorrection         no

# H-MATRIX

# CONSTANT-T
langevin             on
langevintemp         $temperatur
langevindamping      1.0

reassigntemp         310.0
reassignfreq         500

# CONSTANT-P
langevinpiston       on
langevinpistontarget 1 
langevinpistonperiod 75
langevinpistondecay  25
langevinpistontemp   $temperatur

strainrate           0.  0.  0.
usegrouppressure     yes

# PME
PME                  yes
PMETolerance         10e-6
PMEInterpOrder       4
PMEGridSpacing 1.0

# MULTIPLE TIME-STEP
fullelectfrequency   2
nonbondedfreq        1


# SHAKE/RATTLE
rigidbonds           all
rigidtolerance       0.00001
rigiditerations      400


# 1-4's
exclude              scaled1-4
1-4scaling           1.0