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- W2058462805 abstract "Abstract A novel protocol to parallelize molecular dynamics trajectories is discussed and tested on a cluster of PCs running the NT operating system. The new technique does not propagate the solution in small time steps, but uses instead a global optimization of a functional of the whole trajectory. The new approach is especially attractive for parallel and distributed computing and its advantages (and disadvantages) are presented. Two numerical examples are discussed: (a) A conformational transition in a solvated dipeptide, and (b) The R→T conformational transition in solvated hemoglobin." @default.
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- W2058462805 title "Parallel computations of molecular dynamics trajectories using the stochastic path approach" @default.
- W2058462805 doi "https://doi.org/10.1016/s0010-4655(00)00038-2" @default.
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