Basin and Population Analysis
TopChem2 looks for all basins of the gradient scalar field along the descent trajectories from attractor points. The algorithm is similar to the one used by the TopMod program [Computers & chemistry, 23 (6), pp. 597-604, 1999]. Each grid point is assigned to a basin volume, assignment codes are stored in an array.
System requirements : Linux (GLIBC 2.4 or later), Intel/AMD (x86) processor(s), 64 bit
GUI librairies requirements : tkinter, numpy and matplotlib.
TopChem2 Cube 64-bit: Download
A. Open a linux terminal and extract the files from the tar archive:
> tar -xvf TopChem2_cube64.tar.gz
B. Change the directory to where the files are located:
> cd INSTALL_TOPCHEM64
C. Run the bash script installer, it does not require administrative privileges to run:
> bash installer.sh
TopChem2: Julien PILMÉ