#ProtoMol configuration file - iSGMD simulation of the liquid phase of a methane/ethane mixture

# seed for random number generator
seed  801477

# timestep parameters
firststep 0
numsteps  500000

#Simulation input files
#temperature 192.37
PSFfile     ethane_methane_300_Pure_Trappe.psf
POSfile     ethane_methane_300_Pure_Trappe.coor.xyz
VELfile     ethane_methane_300_Pure_Trappe.vel.xyz
XSCfile     ethane_methane_300_Pure_Trappe.xsc

# forcefield
PARfile ethane_methane.par
TRANSfile ethane_methane.trans

# constraints
angularMomentum  0
comMotion        0
shake            true
rattle           true

# Simulation cell dimensions (these numbers are ignored if an XSCfile is specified)
cellbasisvector1 30.265 0 0
cellbasisvector2 0 30.265 0
cellbasisvector3 0 0 30.265
cellorigin       0 0 0

#pairlist size
cellManager Cubic
cellsize    6.0

# outputfiles
reportOnFreq         false    # set this to true to see output at the frequencies specified below (normally this should be set to false)
energiesoutputfreq   1        # frequency for reporting energy output to a file; if reportOnFreq = false, then set this frequency to 1
screenoutputfreq     1        # frequency for reporting energy output to the screen; if reportOnFreq = false, then set this frequency to 1

finXYZposfile        ethane_methane_300_o20_Trappe.out.coor.xyz   # final xyz coordinate file name
finXYZvelfile        ethane_methane_300_o20_Trappe.out.vel.xyz    # final xyz velocity file name
finXSCfile           ethane_methane_300_o20_Trappe.out.xsc        # final XSC file name (eXtended System Coordinates)
finPSFfile           ethane_methane_300_o20_Trappe.out.psf        # final PSF file name
allenergiesfile      ethane_methane_300_o20_Trappe.out.txt        # name of output file containing all the energy information
iSGPropertiesfile    ethane_methane_300_o20_Trappe.out.isg.txt    # name of output file containing iSG ensemble information 
                                                                  # (Potential & kinetic energy, P, V, T, # of molecules, and the 
                                                                  # fluctuation in conserved quantity)

#boundaryConditions
boundaryConditions   Periodic

# Pressure and temperature calculations
# molVirialCalc must be set to true, the others are optional
VirialCalc           true
molVirialCalc        true
molecularTemperature true

# of mixture components
components 2

Integrator {
  level 0 iSGVerlet {
        timestep 1

	# target temperature [K]
        components 2

        # target temperature [K]
	temperature    192.37

	# thermostat time period [fs]
        # NOTE: The smaller tauT is, the stronger the temperature control
        # If tauT is too small (~ 1 fs) the simulation can become unstable
        tauT           50.0

        # target pressure [bar]
	pressure       1.99 

        # volume thermostat time period [fs]
        # NOTE: The smaller tauV is, the stronger the temperature control on the barostat
        # If tauV is too small the simulation can become unstable
        omegaTv        200.0

        # barostat time period [fs]
        # NOTE: The smaller tauP is, the stronger the pressure control
        # If tauV is too small the simulation can become unstable
        tauP           150.0

	# target fugacity fraction [unitless]
        # need (# of components) fugacity fractions and they must sum to 1
	# the first number is the fugacity fraction for ethane
	# and the second number is the fugacity fraction for methane
        fugacityfrac   0.80 0.20

	# chemostat time period [fs]
	# NOTE: The smaller tauD is, the stronger the DeltaMu control
        # If tauD is too small (~ 5.0 fs for methane/ethane) the simulation will be unstable
	tauD           25.0

    # van der Waals force
    force iSGLennardJones
          -algorithm NonbondedSimpleFull
  }
}

