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PROCEDIA
2010
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13 years 9 months ago
Free energy computation by controlled Langevin dynamics
We propose a nonequilibrium sampling method for computing free energy profiles along a given reaction coordinate. The method consists of two parts: a controlled Langevin sampler ...
Juan C. Latorre, Carsten Hartmann, Christof Sch&uu...
ESCIENCE
2006
IEEE
14 years 5 months ago
Using Lambda Networks to Enhance Performance of Interactive Large Simulations
— The ability to use a visualisation tool to steer large simulations provides innovative and novel usage scenarios, eg the ability to use new algorithms for the computation of fr...
Matt J. Harvey, Shantenu Jha, Mary-Ann Thyveetil, ...