QRC: Quick Reaction Coordinate
Transition states must be identified and frequency calculations
completed. The Java code here will automatically recognise
Jaguar and GAMESS output.
This program generates structures distorted by the specified frequency:
FreqQRC FILENAME [scale] [-f#]
FreqQRC requires a FILENAME corresponding to the output of a
frequency calculation. Optionally, it may be given a scale a
floating point number to scale the distortions introduced in the
new structures (default 1.0). By default the first frequency is used
but the -f flag, immediately followed by an integer
(-f2, -f3), will use a higher frequency. Only the
first few frequencies are available.
FreqQRC produces a new file FILENAME.fdt
This program takes the output from a minimisation of the structures
generated by FreqQRC.
FindQRC FILENAME.out [FILENAME.fdt] [-u]
This creates a new file flatfreq_add.qrc.
The first column is the energy of each structure, and the next columns are different
ways of measuring the distance between adjacent structures. The second column is
mass-weighted rms distance from the starting structure, and we have found this to be
the most effective. The third column gives the sum of the distances between adjacent
structures, and is similar but slightly larger. The fourth and fifth columns are
non-mass-weighted versions of the second and third.
The .fdt file can be omitted, and the calculation reports distances
from the first distorted structure instead of the undistorted structure held in this file.
By default, FindQRC omits points for which the energy goes up as the minimisation
progresses. Occasionally it can be useful to visualise these points too, and this can be
done using the -u flag:
© 2003 J M Goodman, Cambridge