# input system......
structure	titin_ws.psf
coordinates	./output/titin_NPT0100.coor

#..force field........................
paratypecharmm	on                       
parameters	par_all27_prot_lipid.inp
exclude		scaled1-4                 
1-4scaling      1.0  # Typicaly 1, but for AMBER = 1/1.2
scnb            2
dielectric      1.0                        

switching	on                   
switchdist	8.0                  
cutoff		12.0             
pairlistdist	13.5                 
margin		0.0                  
stepspercycle	20                  
rigidBonds      all                 
rigidTolerance  0.00001 
rigidIterations 100

# Ewald EL..........................
#PME             on                
#PMETolerance    0.000001           
#PMEGridSizeX    64
#PMEGridSizeY    64
#PMEGridSizeZ    64              

#integrator ............
timestep 1.0         
nonBondedFreq   1                     
fullElectFrequency  1

#output....................
outputenergies	1000                  
outputtiming	1000                   
binaryoutput	no                    
outputname	./output/titin_equil0100
restartname     ./output/titini_equil0100
restartfreq     10000          
binaryrestart   yes                      
DCDfile         ./output/titini_equil0100.dcd  
dcdfreq		1000                    

#MD protocol..............
seed            8510100   
numsteps        50000
temperature	300                         
rescaleFreq     20
rescaleTemp     300

# periodic boundary conditions......
#cellBasisVector1   58.32  0.0   0.0
#cellBasisVector2    0.0  58.32  0.0
#cellBasisVector3    0.0   0.0   58.32
#cellOrigin          0.0   0.0     0.0
#wrapWater          on
#wrapNearest     on