TOPOLOGICAL
ANALYSIS OF THE ELF FUNCTION
The
FORTRAN sources, the Makefiles and he Pdf and PostScript file of
the manual are in the dataset: TopMoD
The on line version of the
manual
is
also available.
To
compile execute the following instructions:
-
tar
-xvf topmod.tar
-
cp
Makefile.xxx Makefile (xxx is the operating
system name)
-
make
all
Each program performs a specific
task:
-
top_grid calculate the function
value over a 3-dimensional grid
-
top_sym exploits the space symmetry
of the system
-
top_bas assigns a basin label to
each grid point
-
top_pop calculate the basin populations
and their variance
-
fast_pop calculates the only basin
populations (MP2 and large system cases)
The wave function is read from a
wfn file created by Gaussian94 or
by GAMESS
In output top_grid and top_bas write the fichiers _elf.sbf and _bas.sbf
file. The bas_to_syn program create the _syn.sbf file from the _bas.sbf
one. This dataset constains the point grid assignment in terms of basin
types and is used to visualize the results.
A perl sript elf.pl
written by Dr. Alex Clark enables an automatic use of top_grid.
The _elf.sbf and _bas.sbf
files (binary) are converted to be read by the visualization software.
Visualization realized with
SciAN
Scian uses the stf format . The conversion program
is sbf_to_stf. SciAn requires the GL graphical library distributed by Silicon
Graphics.Unfortunately SciAn is no longer distributed however you can download
a pretty old version here scian110.tar.gz
Visualization realized with Vis5D
Vis5D can be run on a PC under
Linux. To get the fortran source of the sbf Vis5D interface just click
here.