timestep             2.0
numsteps            100000000 # 200 000 ps
firsttimestep        50000000

useConstantRatio      yes
useflexiblecell      yes
set temperatur       310

structure            system.psf
parameters           lib/par_all27_prot_lipid_c36.prm
parameters           lib/chol_new.str 
paraTypeCharmm       on

# INPUT
velocities           prod1.vel
#coordinates          equil3.coor
coordinates          prod1.coor
extendedsystem       prod1.xsc


# OUTPUT

outputenergies       5000
outputtiming         5000
outputpressure       5000
binaryoutput         no

outputname           prod2
restartname          prod2
restartfreq          5000
binaryrestart        yes

XSTFreq              5000

dcdfile              prod2.dcd
dcdfreq              5000

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

# CONSTANT-T
langevin             on
langevintemp         $temperatur
langevindamping      1.0

# CONSTANT-P
langevinpiston       on
langevinpistontarget 1
langevinpistonperiod 200
langevinpistondecay  50
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