- Parallel CONFLEX
In CONFLEX, the initial structure is deformed by the rotation of the bonds in the chain and the flap/flip of the atoms that make up the ring. In Parallel CONFLEX, the structure optimization is performed on multiple CPUs/core. Then, the optimized structures obtained from each calculation are aggregated and checked for conformation.
Significance of Parallelization
In particular, in the case of molecular crystal structure search, it is necessary to perform structural optimization of crystal polymorphs of various crystal structures. For those of you who analyze these structures by molecular calculations, Parallel CONFLEX will be effective in shortening your research time.
Crystal Structure Prediction of 3-aza-bicyclo(3.3.1)nonane-2,4-dione
For this molecule, CONFLEX generated 11,664 candidate crystal polymorph structures and optimized each of them to find 512 unique crystal polymorphs. The execution time is shown in the graph, and increasing the number of Workers efficiently reduces the execution time.