Implementace a paralelizace metod studia molekulové flexibility

RNDr. Pavel Troubil, Ph.D.

Bakalářská práce

Implementation and Parallelization of Method for Molecular Flexibility Study

Abstract:

The Panic99 implements molecular flexibility analysis method described in (Jaroslav Koča. Potential Energy Hypersurface and Molecular Flexibility. Journal of molecular structure, 291(2-3):255-269, 1993.). The aim of this thesis was to reimplement the method in C++ language to improve source code maintainability and readability, and parallelize the source code. The emphasis was placed on the highest compliance possible. The results of new implementation, Panic++, were compared to results of Panic99 and the compliance was verified on a set of testing molecules. Moreover, the computation speed increased rapidly. Panic++ was parallelized for SMP machines. The measured effectivity of parallelization reached the limits given by I/O operations and the input data format.

Keywords

computational chemistry, PANIC, potential energy hypersurface (PES), conformational analysis, molecular flexibility, catchment regions, K-barriers, parallelization

Jazyk práce: angličtina

Datum vytvoření / odevzdání či podání práce: 18. 5. 2007

Obhajoba závěrečné práce

• Obhajoba proběhla 19. 6. 2007
• Vedoucí: Mgr. Aleš Kosina

Masarykova univerzita

Fakulta informatiky

Bakalářský studijní program / obor:
Informatika / Informatika