Large-Scale Free Energy Calculations as Showcase of Worldwide Grid Usability

Warning

This publication doesn't include Institute of Computer Science. It includes Faculty of Science. Official publication website can be found on muni.cz.

Authors	STŘELCOVÁ Zora KULHÁNEK Petr KMUNÍČEK Jan KOČA Jaroslav MATYSKA Luděk
Year of publication	2009
Type	Conference abstract
MU Faculty or unit	Faculty of Science
Citation
Description	In biochemical or chemical disciplines, the free energy forms a basis for the assessment of theoretical models towards experimental data. Unfortunately, its calculation is still very time consuming task. Recently, we have implemented and tested the multiple walker approach, which significantly accelerates such kind of calculations, in a cluster environment. Since this approach requires only small communication overhead, we would like to extend and test it in a grid environment too.
Related projects:	Proteins in metabolism and interaction of organisms with the environment Biomolecular centre