Force-on-Nuclei

Force-on-Nuclei (FN) attempts to calculate the force acting on a nucleus in a molecule, using electron-density specifying cube file for the given molecule. As per the Hellmann-Feynman electrostatic theorem, this force is simply the resultant of the coulombic force of attraction by the smeared-out electron cloud and of repulsion by all other nuclei. The cube file may be obtained using packages such as PC-GAMESS. However, FN may also be used to learn about the kind and pattern of data hidden within the cube files, such as the associated nuclear-framework orientation, maximum electron density values and locations, grid point and density value nearest to each nucleus and so on.

Calculation of coulombic force by the actual electron-cloud continuum approximated (in cube files) as a set of discrete grid-points naturally is prone to substantial error, so FN allows generation of tailor-made PC-GAMESS cubes to rectify this. Version 2.1 include a tutorial on electron density visualization, and also simplifies the user-interface.

Whats new in this version:

Version 2.1 include a tutorial on electron density visualization, and also simplifies the user-interface.