QuantumBio, Inc.

A Quantum Breakthrough in Drug Discovery

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Contents

• Introduction
  • References and Theory
  • License Information
  • Help and Support
  • Version History
    • DivCon 4.5
    • DivCon 4.0
  • Installation
  • Getting Started
    • DivCon Input Files
  
  
• Keywords
  • General Quantum Mechanics
    • CARTESIAN
    • RMIN=float
    • ECRIT=float
    • DCRIT=float
    • DESCF=float
    • DPSCF=float
    • CUTREPUL=float
    • CUTBOND=float
    • DIRECT
    • FULLSCF
    • RESIDUE
    • CHKRES
    • TEMPK=float
    • TESTRUN (-test)
    • TMAX=float
    • SHIFT=float (-s ?)
    • XYZSPACE
    • MAXIT=int
    • DOUBLE=int
    • 1SCF
    • GUESS
    • PUSH
    • INTGLS=string
  • Hamiltonian
    • AM1 (-am1)
    • PM3 (-pm3)
    • MNDO (-mndo)
    • MNDO/d (-mndod)
    • PDDG-PM3 (-pddg-pm3)
  • Geometry Optimization
    • General Minimization Parameters
    • Minimum Optimization
    • Transition Structure Optimization
    • Restrained Atoms
    • Frequency Calculations
  • Output
    • PRTSUB
    • PRTVEC
    • DOS
    • DIPOLE
    • IP
    • HOMOLUMO
    • PRTCOORDS
    • PRTPAR
    • SCREEN (-screen)
    • PRTDPSTAT
    • WRTPDB (-wrtpdb)
    • DUMP=int
    • PDUMP=int
    • SNAPGEOM
    • TRAJECTORY
    • GEOCALC
    • ERROR
    • XML / NOXML
    • Gradient
  • Charges
    • CHARGE=int (-c ?)
    • MULLIKEN
    • CM1
    • CM2
  • Subsetting
    • CLUSTER
    • NO-OVERLAP
    • ATGRID
    • RESGRID
    • MIXGRID
    • COMBSUB
    • PBC
    • STANDARD (-standard)
  • Self Consistent Reaction Field (SCRF)
    • SCRF (-scrf)
    • DivPB
    • INDI=int
    • EXDI=int
    • SCALE=double
    • PERFILL=double
    • ION=double
    • PROBRAD=double
    • PRTVDWAALS
  • Nuclear Magnetic Resonance (NMR)
    • NMR
    • CALNUC=int
  
  
• General DivCon Strategies
  • Coordinate File Preparation
  • DivCon Execution
  • Improving Convergence
    • Invoke Shift During Simulation
    • Density Matrix Reuse
    • Core Manipulation
  
  
• Specific DivCon Strategies
  • Structure Minimization
  • Self-Consistent Reaction Field (SCRF)
  • QMScore
  
  
• Index
• Bibliography

© 2001-2007 QuantumBio, Inc.