MolDynGrid, Virtual Laboratory Налаштування

[Rilian]

http://gpuscience.com/articles/integrated-...ual-laboratory/

Integrated tools for molecular dynamics simulation data analysis in the MolDynGrid virtual laboratory
19 December, 2011

Existing molecular modeling software and different techniques of molecular dynamics trajectories analysis were evaluated in terms of subsequent integration into the MolDynGrid virtual laboratory services. GROMACS 4 molecular dynamics package contains the most comprehensive set of analytical programs, thus the standard analytical tools in MolDynGrid were based on this software. G_correlation tool was ported to GPU which dramatically increased its productivity. Scripting capabilities of VMD software were used for certain non-standard analysis techniques, while complex and computationally intensive techniques were implemented using Pteros molecular modeling library. Parallel execution of analytical programs was implemented in MolDynGrid by a set of internally developed scripts.

CONCLUSIONS
MolDynGrid virtual laboratory has grown into the unique service complex for performing MD simulations in Grid environment. It provides powerful facilities for running the resource-intensive biomolecular simulations and performing state-of-the-art analysis of MD trajectories. Analytical capabilities currently include the full set of standard GROMACS tools as well as selfdeveloped scripts, i.e. contacts analysis script (CAS) executed in VMD, the framework for recourse-intensive non-standard analysis based on the Pteros library and distributed parallel execution of analytical jobs by means of DAS. Currently MolDynGrid participates in the GPU Test Drive project providing the porting of g_correlation tool into CUDA.


Savytskyi, O. V.; Sliusar, I. A.; Yesylevskyy, S. O.; Stirenko, S. G.; Kornelyuk, A. I.; , ”Integrated tools for molecular dynamics simulation data analysis in the MolDynGrid virtual laboratory,” Intelligent Data Acquisition and Advanced Computing Systems (IDAACS), 2011 IEEE 6th International Conference on , vol.1, no., pp.208-211, 15-17 Sept. 2011

[doi: 10.1109/IDAACS.2011.6072742]

Tags: CUDA, distributed computing, featured, grid computing, Molecular Dynamics

[Alien]

Ага, сегодня ночью заметил, что нас в новость кто-то добавил)
хотя может бот, но картинка та выбрана не просто так из всех.. человек явно добавлял.

[Rilian]

@alien чи є якісь апдейти або можливість доєднати свої компи ?