7.1 Syntax for Energy Manipulation Commands
{ MINImize }
{ DYNAmics } repeat(keyword) repeat(keyword value)
{ ENERgy }
value ::= { real }
{ integer }
Syntactic ordering: All keywords and keyword value pairs can appear in
any order.
Table of Keywords with references
- Keyword
- Reference (where to read about it)
- ABNR
- See Minimization.
- AKMASTP
- See Dynamics.
- CONJ
- See Minimization.
- CRASHU
- See Dynamics.
- DYNAmics
- See Dynamics.
- EIGRNG
- See Minimization.
- FINALT
- See Dynamics.
- EKETEST
- See Dynamics.
- ETETEST
- See Dynamics.
- FIRSTT
- See Dynamics.
- hbond-spec
- See Hydrogen Bonds.
- IASORS
- See Dynamics.
- IASVEL
- See Dynamics.
- ICHECW
- See Dynamics.
- IEQFRQ
- See Dynamics.
- IHBFRQ
- See General Energy Operands, and see Images
- IHTFRQ
- See Dynamics.
- IMAXP
- See General Energy Operands.
- INBFRQ
- See General Energy Operands.
- IPRFRQ
- See Dynamics.
- IPRINT
- See General Energy Operands.
- ISCALE
- See Dynamics.
- ISCVEL
- See Dynamics.
- ISEED
- See Dynamics.
- IUNCRD
- See Dynamics.
- IUNREA
- See Dynamics.
- IUNVEL
- See Dynamics.
- IUNWRI
- See Dynamics.
- KUNIT
- See Dynamics.
- MASS
- See Minimization.
- MINDIM
- See Minimization.
- MINImize
- See Minimization.
- NCGCYC
- See Minimization.
- non-bond-spec
- See Non-bonded Interactions.
- NPRINT
- See Dynamics.
- NRAP
- See Minimization.
- NSAVC
- See Dynamics.
- NSAVV
- See Dynamics.
- NSTEP
- See General Energy Operands.
- NTRFRQ
- See Dynamics.
- PCUT
- See Minimization.
- PRTMIN
- See Minimization, and Vibrational Analysis.
- SCALE
- See Dynamics.
- SD
- See Minimization.
- STEP
- See Minimization.
- STPLIM
- See Minimization.
- STRICT
- See Minimization.
- TEMINC
- See Dynamics.
- TFREQ
- See Vibrational Analysis.
- TIMESTP
- See Dynamics.
- TLIMIT
- See Dynamics.
- TOL
- See Dynamics.
- TOLENR
- See Minimization.
- TOLGRD
- See Minimization.
- TOLITR
- See Minimization.
- TOLSTP
- See Minimization.
- TSTRUC
- See Dynamics.
- TWINDH
- See Dynamics.
- TWINDL
- See Dynamics.
- VIBRation
- See Vibrational Analysis.