structure          ../common/1tbc_c_ws.psf
coordinates        ../common/1tbc_c_ws.pdb

set temperature    310
set outputname     1tbc_c_ws_eq

firsttimestep      0

# Input
paraTypeCharmm	    on
parameters          ../common/par_all27_prot_lipid.inp 
temperature         $temperature


# Force-Field Parameters
exclude             scaled1-4
1-4scaling          1.0
cutoff              12.
switching           on
switchdist          10.
pairlistdist        13.5


# Integrator Parameters
timestep            1.0  ;
rigidBonds          all  ;
nonbondedFreq       1
fullElectFrequency  2  
stepspercycle       10


# Constant Temperature Control
langevin            on    ;
langevinDamping     5     ;
langevinTemp        $temperature
langevinHydrogen    off    ;


# Output
outputName          $outputname

restartfreq         500     ;
dcdfreq             500
outputEnergies      500
outputPressure      500

# EXTRA PARAMETERS  
# Spherical boundary conditions
sphericalBC         on
sphericalBCcenter   1.94202923775, 4.70976829529, 5.4778342247
sphericalBCr1       24.0
sphericalBCk1       10
sphericalBCexp1     2

# Minimization
minimize            100
reinitvels          $temperature

run 20000 ;# 20ps