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HABIT95
HABIT95 - A Program for Predicting the Morphology of Molecular Crystals as a Function of the Growth Environment Understanding the shape of crystalline materials is of fundamental importance to crystal scientists. As it also underpins the science and technology behind a range of important industrial processes, it is of great use to be able to model the habit of both homogeneous and heterogenesous systems. The computer program HABIT95 has been developed to aid in such investigations and generally gives good agreement between observed and predicted crystals. Using the internal structure as a starting point the atom-atom approximation is used to determine the intermolecular interactions in a molecular crystal. Summing all the atom-atom interactions yields the lattice energy. calculating the interactions along specific crystallographic directions allows the slice and attachment energies to be calculated. The attachment energy is a measure of the relative growth rate along those directions and consequently the growth morphology cam be modelled. The effect of solvents/impurities is considered by calculating modified attachment energy terms leading to simulated habit-modified morphologies. Detailed analysis of intermolecular and interatomic bonding is possible. This system is written in FORTRAN 77 (for Silicon Graphics) and should port easily to other platforms. The system is supplied as source code with sample input and output files. There is a license agreement which needs to be signed. This can be obtained from QCPE at "qcpe@indiana.edu". The commercial price is $3,000.00. The non- commercial price is $600.00. For more details contact Richard W. Counts at QCPE. Telephone - 812-855-4784, FAX - 812-855-5539. |