COMPASS software

A crystal morphology simulation for ibuprofen was performed with Accelrys s Materials Studio software suite, utilizing the morphology module. The crystal structure was originally obtained from the CSD and then fully optimized using the COMPASS force field—a priori to morphological calculations. As shown in Figure 6.12, the unrelaxed vacuum slabs of crystal faces with thickness of 25 A were constructed from the optimized crystal stracture. 

Michael, C.C., Jones, R.C. On the uniformity of error propagation in software. In Proceedings of 12th Annual Conference on Computer Assurance (COMPASS 1997), pp. 68-76 (1997)... 

For the whole simulation procedure, the software package MS Modeling 3.0 (from Accekys) was applied using the Amorphous Cell tool for construction of the amorphous phase and Discover as the MD code. Atomic charges and interactions between atoms and molecules were accounted for by use of the COMPASS force field [38-41], which is highly optimized for the simulation of condensed phases. 

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