Program package FlexCryst bases on original All Atom Types Data Mining Force Field, which allows to work with organic, organometallic and inorganic compounds. This new module allows to optimize parameters for specific atom types or classes of compounds of interest. As one can see on the screenshot of the panel, the organogenic atom types subdivided accordingly to the valence and closest environment. Before performing the optimization desired types or sub-types of atoms have to be indicated.
The symbols of sub-types and principles of sub-types definitions one can find in the help menu. This module, as all others, equipped with the running example: the optimizing of potentials for atoms H and C (which are compiled from sub-types HC, C2 ,C3, C4):
The left figure shows the result of optimization; on the right figure one can see the radial distribution functions of inter-atomic distances and initial potentials for sub-types HC, C1, C2, C3 and C4.
