## OUTPUT/INPUT                                          
# Amber/(t,s,x)leap generated parm and crd file  
parmfile       1ERR_1.prmtop  
ambercoor      1ERR_1.inpcrd

# Input 
#bincoordinates input.restart.coor 
#binvelocities  input.restart.vel 
#extendedSystem input.restart.xsc 

# Output 
restartfreq         1000      
dcdfreq             1000 
xstFreq             1000 
outputEnergies      1000 
outputPressure      1000 
outputname          output
temperature 0

## SIMULATION PARAMETERS                                  
# AMBER FF settings
amber on
rigidBonds     all 
useSettle      on 
rigidTolerance 1.0e-8 
cutoff         9.0 
pairlistdist   11.0 
switching      off 
exclude        scaled1-4 
readexclusions yes 
1-4scaling     0.83333333 
scnb           2.0 
zeromomentum   on 
ljcorrection   on
watermodel     tip3

# Integrator Parameters 
timestep            1.00 
nonbondedFreq       1 
fullElectFrequency  1 
stepspercycle       10 

# Constant Temperature Control is off 
langevin            off    
# Constant Pressure Control is off 
langevinPiston        off

# PME settings 
PME                 on 
PMETolerance        1.0e-6 
PMEInterpOrder      4 
FFTWUseWisdom       no 
PMEGridSizeX        54  
PMEGridSizeY        54  
PMEGridSizeZ        54  

# periodic cell  
cellBasisVector1   50.8726134  0.0 0.0 
cellBasisVector2   0.0 50.8903175  0.0 
cellBasisVector3   0.0 0.0 50.8639184  
cellOrigin         0.0 0.0 0.0

## EXECUTION SCRIPT     

run 100000