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Keywords
As with many molecular modeling applications, the different functions available in DivCon are accessible through the use of various keywords. With these keywords, the user is able to choose which Hamiltonian he or she would like to use, whether or not the simulation should include implicit solvation, which analyses should be executed, and even whether or not various approximations should be performed in order to speed up (or slow down) the calculation. Keywords can exist as KEYWORD=value pairs, or lone keywords. Further, many of keywords have additional parameters that can be supplied using parameter blocks following the END_COORD in the native DivCon input file, or following the END_KEYWORD in the parameter file.
In order to simplify execution of DivCon, the software utilizes a number of default keywords. In fact, unless one uses a fully charged mol2 file, the only keyword that is absolutely required is the CHARGE=int keyword. In the case of a fully charged mol2 file, even this keyword is not required as the the partial charges of the atoms are summed together to determine the formal charge of the molecule. The current default keywords are listed below. It should be noted that this list is subject to change from one version of DivCon to the next.
KEYWORD
CLUSTER RESIDUE PM3 DIRECT ECRIT=4.0E-06 DCRIT=5.0E-04 &
MAXIT=100 TEMPK=1000.0 ADDMM RMIN=0.5 INTGLS=TALMAN CUTBOND=16.0 &
PDUMP=0 NOXML CARTESIAN
END_KEYWORD
CLUSTER
NCORE=1 DBUFF1=4.5 DBUFF2=2.0
END_CLUSTER
Subsections
- 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
- 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
- Subsetting
- 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)
Next: General Quantum Mechanics Up: DivCon 4.5: General User Previous: Getting Started Contents Index support@quantumbioinc.com