Ntraj      :INTEGER:      1;               # The number of trajectories to run
Nprint     :INTEGER:      1;               # Print intermediate results every Nprint trajectories
Seed       :INTEGER:      9;               # The seed to give to the random number generator
Classic    :LOGICAL:  FALSE;               # Do a classical calculation (true) or a quasi-classical calculation (false)

Mode        :STRING:  "potential";         # Perform analysis of the potential
#Mode       :STRING:  "trajectory";        # Perform (quasi)classical trajectory calculations
#Mode       :STRING:  "computepotential";  # Compute the potential on some points
Potential   :INTEGER:      2;              # Type of the potential: 1 = CRP 3D, 2 = CRP 6D, 3 = H2/Ru(0001) SRP, 4 = H2/Pd(111), 5 = H2/Cu(100) SRP, 6 = H2/Cu(111) SRP, 7 = H2/Cu(111) C3v SRP
#PESData    :STRING:   "H2Cu111SRP_C3v";   # The CRP potential to use
#PESData    :STRING:   "H2Au111SRP48_C3v";
#PESData    :STRING:   "output";           # The CRP potential to use
PESData     :STRING:   "CRP_Data";    # 
#PESData    :STRING:   "H2Cu111SRP48_C3v";
#PESData    :STRING:   "REDUCED-SRPsol75-DF2_C3v"; # The CRP potential to use
#MixingAlpha :REAL:     0.57;              # The mixing parameter used for some potentials

# Sampling of perpendicular incidence energy
# Either use EPerp or Vs/delVs/EMax
#EPerp      :REAL:       0.9;              # Perpendicular incidence energy (eV)
#<E_i> = 80.1
Vs         :REAL:    4453.746;             # Stream velocity (m/s)
delVs      :REAL:    1834.32;              # Width (m/s)
EMax       :REAL:       5.0;               # Maximum energy (eV)

# Sampling of parallel velocity
ThetaV      :REAL:       0.0;              # Velocity at angle (deg)
#Vx         :REAL:       0.0;              # Velocity in x (au)
#Vy         :REAL:       0.0;              # Velocity in y (au)

# Sampling of initial rovibrational state(s)
MjSample   :INTEGER:      3;               # mj sampling scheme: 0 = no constraints, 1 = mj specific, 2 = all mj, 3 = molecular beam
TNozzle    :REAL:    1273.15;              # Nozzle temperature for molecular beam
RotCooling :REAL:       0.8;               # Rotational cooling factor
VMax       :INTEGER:      3;               # Maximum V state used
JMax       :INTEGER:     20;               # Maximum J state used
JEven      :INTEGER:      1;               # H2=1, D2=2
JOdd       :INTEGER:      3;               # H2=3, D2=1

#MjSample   :INTEGER:      2;              #
#VIn        :INTEGER:      0;              # V state simulated
#JIn        :INTEGER:      0;              # J state simulated
#MjIn       :INTEGER:      0;              # mJ state simulated (only for MjSample = 1)

Mass1      :REAL:        1.0;              # Times proton mass
Mass2      :REAL:        1.0;              # Times proton mass

ZIn        :REAL:       10.0;              # Initial position in Z for molecule (Angstrom)
RDis       :REAL:       2.25;              # Distance for R at which dissociation is assumed to occur (Angstrom)

Epsilon    :REAL:     1.0e-1;              # Precision for integration of equations of motion
DeltaT     :REAL:      0.001;              # Initial time step (picoseconds)
TCutoff    :REAL:        1.0;              # Cutoff time for trajectories (picoseconds)

# Barrier model
BarrierModel     :INTEGER:         0;      # Model used for influencing barrier height: 0 = off, 1 = sigmoidal function, 2 = 2D spline grid
BarrierZStrength :REAL:          1.0;      # (BarrierModel = 1) The height of the sigmoidal function
BarrierZMin      :REAL:          1.0;      # (BarrierModel = 1) The end of the sigmoidal function
BarrierZMax      :REAL:          2.5;      # (BarrierModel = 1) The start of the sigmoidal function
BarrierFile      :STRING:  "test.2d";      # (BarrierModel = 2) The name of the file to read

# Static corrugation model
SCMEnable             :LOGICAL:        FALSE; # Whether to use the static corrugation model or not
SCMSurfaceTemperature :REAL:          1030.0; # The surface temperature to simulate
SCMSurfaceType        :STRING:      "FCC100"; # The surface used
SCMElement            :STRING:          "Cu"; # The element that is used
SCMParametersFile     :STRING:  "params.dat"; # The parameters for the 1D interaction function

FiniteDifferences     :LOGICAL:         FALSE;
FiniteDifferenceDelta :REAL:    1E-4;
FiniteDifferenceAccuracy :REAL:    1E-5;

