Large-Scale Free Energy Calculations as Showcase of WorldwideGrid Usability
2009
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.
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