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VIBRan [hbond-spec] [nbond-spec] [nmode-spec]
nmode-spec ::= NMODe integer
The syntax for hbond-spec is given in Hydrogen Bonds. The
syntax of nbond-spec is given in Non-bonded Interactions. The
nmode-spec allocates space on the heap. For large systems, if
normal modes are to be used, It should be set to the largest number
needed. Its default value is set to 10 if the number of atoms
(NATOM) is greater than 50, and 3*NATOM otherwise.
READ { { NORMal-modes[APPEnd] } [FILE] unit-spec }
{ { COORdinate [COMParison] coor-spec } }
{ { COORdinate [COMParison] coor-spec } unit-spec }
WRITe { { NORMal-modes [mode-spec] } [FILE] }
{ { SECOnd-derivatives } }
{ { TRAJectory trajectory-spec } }
{ { IC } }
trajectory-spec::= mode-spec magnitude-spec [PHAS real] [SEQUential-files]
{ { COORdinate } [COMParison] }
PRINt { { IC } }
{ }
{ NORMal-modes [mode-spec] [magnitude-spec] print-spec }
print-spec ::= [INTDerivatives] [VECTors] [DOTProducts] [DIPOle]
PROJect { { FORC } }
{ { USER } [mode-spec] [magnitude-spec] }
{ { COMP } }
DIAGonalize [NOMAss] [NFREquencies integer]
EDIT { INCL { TRAN } [NOMAss] [NONOrmalize] [ORTHogonalize] }
{ { ROTA } }
{ { COMP } }
{ { FORC } }
{ { USER } }
{ }
{ { DELEte} [mode-spec] }
{ { ORTHogonalize } [NONOrmalize] }
FILL { NORM } [mode-spec] [magnitude-spec] [APPE]
{ COMP }
EXPLORE [mode-spec] [magnitude-spec] [COMP] [GRID integer]
END
unit-spec ::= UNIT unit-number
mode-spec ::= MODE integer [ THRU integer ]
magnitude-spec ::= { TEMP real TFRE real } [NOMAss] [NONOrm]
{ KCAL real TFRE real }
{ RMS real }
{ FACT real }