Další formáty:
BibTeX
LaTeX
RIS
@proceedings{839390, author = {Střelcová, Zora and Kulhánek, Petr and Kmuníček, Jan and Koča, Jaroslav and Matyska, Luděk}, booktitle = {4th EGEE User Forum/OGF 25 and OGF Europe's 2nd International Event}, keywords = {voce;charon;free energy;multiple walker approach;adaptive biasing force method;supramolecular chemistry;pseudorotaxanes}, language = {eng}, title = {Large-Scale Free Energy Calculations as Showcase of Worldwide Grid Usability}, year = {2009} }
TY - CONF ID - 839390 AU - Střelcová, Zora - Kulhánek, Petr - Kmuníček, Jan - Koča, Jaroslav - Matyska, Luděk PY - 2009 TI - Large-Scale Free Energy Calculations as Showcase of Worldwide Grid Usability KW - voce;charon;free energy;multiple walker approach;adaptive biasing force method;supramolecular chemistry;pseudorotaxanes N2 - 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. ER -
STŘELCOVÁ, Zora, Petr KULHÁNEK, Jan KMUNÍČEK, Jaroslav KOČA a Luděk MATYSKA. Large-Scale Free Energy Calculations as Showcase of Worldwide Grid Usability. In \textit{4th EGEE User Forum/OGF 25 and OGF Europe's 2nd International Event}. 2009.
|