INFORMATION ON SAGUARO OPTIONS

CUT    - Cutoff Distance For Non Bonded Interactions (Ang)
         DFT = 8.0
SCUT   - Cutoff Distance where smoothing is started (Ang)
         DFT = 6.0
BXGRD  - Side Length of Grid Boxes For Neighbor Map (Ang)
         DFT = 2.0
DIEL   - Dielectric constant
         DFT = 1.0
KAPPA  - Debye Huckel Screening Parameter
         DFT = 0.0d0
TOLE   - Tolerance for Energies in Ewald Sums. Summation is Stoped
         when additional terms are < TOLE (eV)
         DFT = 10^-5
TOLS   - Tolerance for SHAKE constraints (Ang)
         DFT = 5*10^-4
TOLF   - Tolerance for RMS Forces in Minimization (ev/Ang)
         DFT = 0.01
SCF(1) - Scale Factor for 1-4 coulumb interactions
         DFT = 1.2
SCF(2) - Scale Factor for 1-4 vdw interactions
         DFT = 2.0
BETA   - Damping Factor for Fennell-Gezelter Ewald Sums
         DFT = 0.20
TEMP   - Inital system Temperature (K)
         If iCRD = 1 or 3 AND TEMP > 0 Then the inital velocities are
         formed from a maxwell distribution at TEMP
         DFT = 300.0
BTEMP  - Bath Temperature (K)
         DFT = 300.0
TAUT   - Temperature Coupling Constant (ps)
         DFT = 1.0
TAUP   - Pressure Coupling Constant (ps)
         DFT = 0.5
PRES   - System Target Presure (Bar)
         DFT = 1.013
COMP   - Compressabilty of solvent (1/Bar)
         DFT = 4.46d-5
TSTEP  - Time Step (ps) 
         DFT = 0.001

NSTEPS - Number of Simulation Steps 
         DFT = 5000
NSE    - Output Frequency for energies 
         DFT = 0
         = 0 NO OUTPUT
         = Integer OUPUT EVERY (Integer) Steps
NSV    - Output Frequency for velocities 
         DFT = 0
         = 0 NO OUTPUT
         = Integer OUTPUT EVERY (Integer) Steps
NSC    - Output Frequency for coordinates 
         DFT = 0
         = 0 NO OUTPUT
         = Integer OUTPUT EVERY (Integer) Steps
NSMAP  - Number of steps between neighbor remapping
         DFT = 25
NSBK   - Number of steps between writting a restart file
         This option protects against system crashes
         DFT = 0
         = 0 DO NOT PERFORM BACKUP PROTECTION
         = Integer CREATE A BACKUP FILE EVERY (Integer) Steps
NEV    - Number of Eigenvectors wanted for the vibrational
         Analysis Problem (VIBES)
         DFT = 5
MAXSI  - Maximum number of SHAKE iterations to perform
         DFT = 1000
NORD   - Interpolation Order for Particle Mesh Ewald Method
         DFT = 4

iSIM   - Flag for Simulation Type
         DFT = 1
         = 0 DO MINIMIZATION
         = 1 DO MOLECULAR DYNAMICS
         = 2 DO VIBRATIONAL ANALYSIS
iCRD   - Flag for coordinate format
         DFT = 3
         = 1 COORDINATES ONLY
         = 2 COORDINATES AND VELOCITIES
         = 3 COORDINATES AND LATTICE VECTORS
         = 4 COORDINATES VELOCITIES AND LATTICE VECTORS
iPBC   - Flag for Periodic Boundary Cond.
         DFT = 1
         = 0 NO PERODICITY
         = 1 CONSTANT VOLUME
         = 2 CONSTANT PRESSURE
iSYM   - Flag for Group Theory (Symmetry)
         DFT = 0
         = 0 DO NOT USE GROUP THEORY IN THE CALCULATION
         = 1 USE GROUP THEORY
iREP   - Flag for irreducible representation. Ranges from 1 to the
         total number of irreducible representations for the group
         DFT = 1
iRCP   - Flag for reciprocal space sum method
         DFT = 1
         = 0 Use the Fennell-Gezelter shifted force method.
             No reciprocal sum is computed in this method.
         = 1 Use the standard Ewald reciprocal sum method.
         = 2 Use the particle mesh method for the reciprocal sum.
iOUT   - Flag For Output Format
         DFT = 0
         = 0 OUTPUT ALL COORDINATES
         = 1 OUTPUT ONLY SOLUTE MOLECULE COORDINATES
iMIN   - Flag For Minimization Procedure
         DFT = 1
         = 1 DO MINIMIZATION VIA POWER QUENCH
         = 2 DO MINIMIZATION VIA GLOBAL QUENCH
         = 3 DO MINIMIZATION VIA STEEPEST DECENTS
         = 4 DO MINIMIZATION VIA CONJUGATE GRADIENT (POLACK RIBIERE)
iTC    - Flag For Temperature coupling
         DFT = 1
         = 0 Do not use temperature coupling (Constant Energy/Enthalpy)
         = 1 Use temperature coupling Via Nose-Hoover Algorithm. The Nose
             Hoover coefficent Q is adjusted via TAUT. TAUT is approx.
             equal to the period of fluctuations in Temperature
         = 2 Use temperature coupling Via Bernsden Algorithim
iPC    - Flag For Pressure coupling
         DFT = 1
         = 1 Use Pressure Coupling Via Nose-Klein Algorithm. The Nose
             Klein Piston Mass W is adjusted via TAUP. TAUP is approx.
             equal to the period of fluctuations in volume
         = 2 Use Pressure Coupling Via Bernsden Algorithm
iPS    - Flag For Pressure Scaling
         DFT = 1
         = 1 Scale Lattice Vectors Isotropically
         = 2 Scale Lattice Vectors Anisotropically, Keeping Orientation
             of lattice vectors fixed. NOTE: In the case of Bernsden
             Algorithm, x-y-z coordinates are scaled seperatly
         = 3 Scale Lattice Vectors Anisotropically
iGB    - Flag for Generalized Born Solvation Model
         DFT = 0
         = 0 DO NOT USE THE GENERALIZED BORN MODEL
         = 1 USE GENERALIZED BORN MODEL V. TSUI PARAMETERS
iGBSA  - Flag for computing the SASA. Can only be used in conjuction
         with the Generalized Born Model
         DFT = 0
         = 0 DO NOT COMPUTE THE SASA
         = 1 COMPUTE THE SASA
iSHK   - Flag for SHAKE
         DFT = 1
         = 0 DO NOT USE SHAKE
         = 1 CONSTRAIN HYDROGEN BONDS
         = 2 CONSTRAIN ALL BONDS
iSMTH  - Flag for using a smoothing function in coulomb and VDW interactions.
         Smoothing starts at SCUT and ends at CUT (see above options).
         DFT = 0
         = 0 DO NOT PERFORM SOOTHING OF ELECTROSTATIC POTENTIALS
         = 1 SMOOTH ELECTROSTATIC POTENTIALS USING A 5TH ORDER POLYNOMIAL
iBD    - Flag to calculate bond interactions
         DFT = 1
         = 0 Do not calculate bond Interactions
         = 1 Calculate bond interactions
iAG    - Flag to calculate angle interactions
         DFT = 1
iDH    - Flag to calculate Dihedral interactions
         DFT = 1
iCOU   - Flag to calculate coulomb Interactions
         DFT = 1
iVDW   - Flag to Calculate VDW interactions
         DFT = 1
iSEED  - Seed for Random Number Generator 
         DFT = 7104

END SAGUARO OPTIONS
