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## JOB DESCRIPTION                                         ##
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# Heating of 500 molecules of ethanol 


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## ADJUSTABLE PARAMETERS                                   ##
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structure          ../common/final.psf
coordinates        ../01_Minimization/final_min.coor
extendedSystem	   ../01_Minimization/final_min.xsc

set temperature    300
set outputname     final_heat
set restart	   0

# Continuing a job from the restart files
if {$restart} {
set inputname      $outputname
Coordinates        ../$inputname.restart.coor
Velocities         ../$inputname.restart.vel  ;# remove the "temperature" entry if you use this!
extendedSystem	   ../$inputname.restart.xsc
} 

firsttimestep      0


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## SIMULATION PARAMETERS                                   ##
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# Input
paraTypeCharmm	    on
parameters          ../common/final.params


# Force-Field Parameters
exclude             scaled1-4
1-4scaling          0.5
cutoff              12.0
switching           on
switchdist          10.5
pairlistdist        13.5


# Integrator Parameters
timestep            2.0  ;# 1fs/step
rigidBonds          all  ;# needed for 2fs steps
nonbondedFreq       1
vdwGeometricSigma   yes
fullElectFrequency  2  
stepspercycle       20
pairlistsperCycle   2


# Periodic Boundary Conditions
if {0} {
cellBasisVector1    51.4    0.   0.0
cellBasisVector2     0.0  51.2   0.0
cellBasisVector3     0.0    0   103.9
cellOrigin          25.0   25.0  47.0

# PME (for full-system periodic electrostatics)
PME                 yes
PMEGridSpacing      1.0

#manual grid definition
#PMEGridSizeX        45
#PMEGridSizeY        45
#PMEGridSizeZ        100
}
wrapAll             on

# Constant Temperature Control
if {0} {
langevin            on    ;# do langevin dynamics
langevinDamping     1     ;# damping coefficient (gamma) of 1/ps
langevinTemp        $temperature
langevinHydrogen    off    ;# don't couple langevin bath to hydrogens
}

# Constant Pressure Control (variable volume)
if {0} {
useGroupPressure      yes ;# needed for rigidBonds
useFlexibleCell       no
useConstantArea       no

langevinPiston        on
langevinPistonTarget  1.01325 ;#  in bar -> 1 atm
langevinPistonPeriod  100.0
langevinPistonDecay   50.0
langevinPistonTemp    $temperature
}

# Fixed Atoms Constraint (set PDB beta-column to 1)
if {0} {
fixedAtoms          on
fixedAtomsForces    on #Is it necessary?
fixedAtomsFile      myfixedatoms.pdb
fixedAtomsCol       B
}

# IMD Settings (can view sim in VMD)
if {0} {
IMDon           on
IMDport         3000    ;# port number (enter it in VMD)
IMDfreq         1       ;# send every 1 frame
IMDwait         no      ;# wait for VMD to connect before running?
}

# Output
outputName          $outputname

restartfreq         500     ;# 500steps = every 1ps
dcdfreq             200
outputEnergies      100
outputPressure      100

binaryoutput		no
binaryrestart		no

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## EXTRA PARAMETERS                                        ##
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## EXECUTION SCRIPT                                        ##
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seed				1010				# Random number seed used to generate initial Maxwell distribution of velocities	
numsteps			30000				# Number of integration steps
temperature			0				# Initial velocity distribution is performed to meet this Initial temperature (in K)
reassignFreq			1				# Number of steps between reassignment of velocities (e) 
reassignIncr			0.01				# Increment used to adjust temperature during temperature reassignment 
reassignHold			$temperature			# The value of temperature to be kept after heating is completed