Next: Bibliography Up: DivCon 4.5: General User Previous: QMScore Contents
Index
- AM1
- Introduction
- AMBER
- Coordinate File Preparation | Coordinate File Preparation
- CHEMIX
- Introduction
- CHEMIXDIR
- Installation | DivCon Execution | Specific DivCon Strategies | Structure Minimization
- Chimera
- Coordinate File Preparation | DivCon Execution | DivCon Execution
- CM1
- Introduction | CM1
- CM2
- Introduction | CM2 | DivCon Execution
- Command Line Switch
- -am1
- Command Line Arguments | no title
- -c
- Command Line Arguments | no title | CHARGE=int (-c ?) | Coordinate File Preparation
- -f
- Command Line Arguments | QMScore
- -freq
- Command Line Arguments | no title
- -i
- Installation | DivCon Input Files | Command Line Arguments | DivCon Execution | DivCon Execution | Structure Minimization | Structure Minimization | Self-Consistent Reaction Field (SCRF) | Self-Consistent Reaction Field (SCRF) | QMScore | QMScore
- -mndo
- Command Line Arguments | no title
- -mndod
- Command Line Arguments | no title
- -o
- Command Line Arguments
- -opt
- Command Line Arguments | no title | Structure Minimization
- -opt bfgs
- no title
- -opt conjgrad
- no title
- -opt lbfgs
- no title
- -opt steep
- no title
- -p
- Command Line Arguments | Parameter File | DivCon Execution | Structure Minimization | Self-Consistent Reaction Field (SCRF)
- -pddg-pm3
- Command Line Arguments | no title
- -pm3
- Command Line Arguments | no title
- -pwd
- Command Line Arguments
- -qmscore
- Command Line Arguments | QMScore | QMScore
- -s
- Command Line Arguments | no title | Invoke Shift During Simulation
- -screen
- Command Line Arguments | no title | DivCon Execution | DivCon Execution | Structure Minimization | Self-Consistent Reaction Field (SCRF) | QMScore
- -scrf
- Command Line Arguments | no title | Self-Consistent Reaction Field (SCRF)
- -standard
- no title | Structure Minimization
- -t
- Command Line Arguments | QMScore | QMScore
- -test
- Installation | Command Line Arguments | no title
- -wrtin
- Command Line Arguments | DivCon Execution | QMScore | QMScore
- -wrtmol2
- Command Line Arguments | DivCon Execution | DivCon Execution | Structure Minimization | Structure Minimization | Self-Consistent Reaction Field (SCRF)
- -wrtpdb
- Command Line Arguments | no title
- DockPrep
- DivCon Execution
- Frequency Calculation
- no title
- Hamiltonian
- no title | PRTPAR
- Hessian
- Transition Structure Optimization | HESS=CALCFC | HESS=READ
- install.sh
- Installation
- Keyword
- 1SCF
- no title
- ADDMM
- no title
- AM1
- no title
- ATGRID
- no title
- BELLY
- no title | Coordinate File Preparation
- CALNUC=
- no title
- CARTESIAN
- no title
- CENTRAL
- no title
- CHARGE=
- Command Line Arguments | The Native DivCon Input | Parameter File | Keywords | no title | Coordinate File Preparation
- CHKRES
- no title
- CLUSTER
- Parameter File | PUSH | no title | Core Manipulation
- CM1
- no title
- CM2
- no title
- COMBSUB
- no title
- CUTBOND=
- no title
- CUTREPUL=
- no title
- DCRIT=
- no title
- DESCF=
- no title
- DIAGTERM=
- no title
- DIIS
- no title
- DIPOLE
- no title
- DIRECT
- no title
- DIVPB
- Command Line Arguments | no title
- DOS
- no title
- DOUBLE=
- no title
- DPSCF=
- no title
- DUMP
- RESTART | HESS=CALCDUMP
- DUMP=
- no title
- ECRIT=
- no title
- ERROR
- no title
- ETEST=
- no title
- EXDI=
- no title
- FORCE-IT
- no title
- FREQ
- Command Line Arguments | BELLY | no title | QMScore
- FULLSCF
- no title
- GEOCALC
- no title
- GRADIENT
- no title
- GRID
- MIXGRID
- GTEST=
- no title
- GUESS
- no title | Density Matrix Reuse | QMScore
- HESS
- HOMOLUMO
- no title
- INDI=
- no title
- INTER
- no title
- INTGLS
- =STEWART
- INTGLS=string
- =TALMAN
- INTGLS=string
- ION=
- no title
- IP
- no title
- LSEARCH=
- no title
- MAXIT=
- no title
- MAXOPT=
- no title
- MIXGRID
- no title
- MNDO
- no title | no title
- MULLIKEN
- no title
- NEIGHBORS
- CLUSTER
- NMR
- no title
- NO-OVERLAP
- CLUSTER | no title
- NODIIS
- no title
- NOLNSR
- no title
- NOMM
- no title
- NOMODEFOLLOW
- no title
- NOXML
- no title
- OPT
- OPTMAX
- MAXOPT=int / OPTMAX=int
- OPTMAX=
- no title
- PBC
- no title
- PDDG-PM3
- no title
- PDUMP
- Density Matrix Reuse
- PDUMP=
- no title
- PERFILL=
- no title
- PM3
- no title
- PROBRAD=
- no title
- PRTCOORDS
- no title
- PRTDPSTAT
- no title | DivCon Execution
- PRTPAR
- no title
- PRTSUB
- no title
- PRTVDWAALS
- no title
- PRTVEC
- no title
- PUSH
- no title
- PWD
- Command Line Arguments
- RESGRID
- no title
- RESIDUE
- The Native DivCon Input | no title
- RESTART
- no title
- RMIN=
- no title
- ROTATE=
- no title
- SCALE=
- no title
- SCREEN
- Command Line Arguments | no title | Structure Minimization
- SCRF
- Command Line Arguments | no title | Self-Consistent Reaction Field (SCRF)
- SHIFT
- no title | GUESS
- SHIFT=
- Command Line Arguments | Invoke Shift During Simulation | Density Matrix Reuse
- SNAPGEOM
- no title
- STANDARD
- HOMOLUMO | no title | Core Manipulation | Structure Minimization
- TEMPK=
- no title
- TESTRUN
- Command Line Arguments | no title
- THRMO
- no title
- TMAX=
- no title
- TRAJECTORY
- no title
- WRTPDB
- no title
- XML
- no title
- XTEST=
- no title
- XYZSPACE
- no title
- LEaP
- Coordinate File Preparation
- Minimum Optimization
- no title
- MNDO
- Introduction
- MPI
- Introduction
- Mulliken
- Introduction | MULLIKEN
- NAMD
- Coordinate File Preparation
- Newton Raphson
- Transition Structure Optimization | OPT=TSNR
- NMR
- no title
- OpenBabel
- DivCon Input Files | The Native DivCon Input | Coordinate File Preparation | Coordinate File Preparation
- P-RFO
- OPT=TSPRFO
- PDB
- Getting Started | The Native DivCon Input | DivCon Execution
- PDBid
- PDDG-PM3
- Introduction
- PM3
- Introduction
- Powell
- Transition Structure Optimization
- PyMol
- Coordinate File Preparation | DivCon Execution
- QMScore
- Introduction | General DivCon Strategies | Specific DivCon Strategies | no title | QMScore | QMScore | QMScore
- QNA
- OPT=TSQNA
- Quasi Newton
- Transition Structure Optimization
- Reduce
- Coordinate File Preparation | DivCon Execution
- Restrained Atoms
- no title
- SCRF
- Introduction
- Self Consistent Reaction Field (SCRF)
- no title
- TINKER
- Coordinate File Preparation
- Transition Structure Optimization
- no title
- VMD
- Coordinate File Preparation
- WHAT IF
- Coordinate File Preparation
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