CONFLEX apply three local purturbation methods to generate new conformations:
Corner flap and Edge Flip for the ring structure, Stepwise rotation for the side chains.
These all new structures are geometry optimized and store them to the database.
Parallel CONFLEX distribute these optimizations to multiple CPUs/cores and accelerates conformation search.
Purpose of Parallelization
In the post-genome or organic molecular crystal research, the size of system are very large, so conformation search will take long CPU time with serial execution. Parallel CONFLEX accelerates conformation search by several parallelization methods.
Crystal Search of 3-aza-bicyclo(3.3.1)nonane-2,4-dione
With this crystal system, CONFLEX generated 11,664 trial crystal polymorphs and optimized each structures, then found 512 unique crystal polymorphs. As the efficiency graph of these calculation showed above, the wall time of execution reduced with more Workers.
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S. Obata, H. Goto, AIP Conf. Proc. 1649, 130-134, 2015.